(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol

C146H177BCl3F8N21O20P+ — CID 161086682

IUPAC(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol
SMILESC.C.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(NC)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(Cl)c1-2.CN1CC2CCC[C@H]2C1.CN1C[C@H]2CCN(c3c(Cl)cnc4c3-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)[C@H]2C1.C[P+](C)=O.OC1CCCO1
InChIInChI=1S/C37H40F2N6O5.C32H32F2N6O3.C25H29ClF2N4O2.C18H23BN2O5.C18H16Cl2F2N2O2.C8H15N.C4H8O2.C2H6OP.2CH4/c1-8-49-35(47)24-17-43(6)34-22(33(24)46)11-20(14-41-34)23-15-40-26-12-21-27(44(7)36(48)50-37(2,3)4)13-25(38)31(39)29(21)30(26)32(23)45-10-9-19-16-42(5)18-28(19)45;1-5-43-32(42)21-14-39(4)31-19(30(21)41)8-17(11-37-31)20-12-36-24-9-18-23(35-2)10-22(33)28(34)26(18)27(24)29(20)40-7-6-16-13-38(3)15-25(16)40;1-25(2,3)34-24(33)31(5)18-9-16(27)22(28)20-14(18)8-17-21(20)23(15(26)10-29-17)32-7-6-13-11-30(4)12-19(13)32;1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-18(2,3)26-17(25)24(4)12-6-10(21)16(22)13-8(12)5-11-14(13)15(20)9(19)7-23-11;1-9-5-7-3-2-4-8(7)6-9;5-4-2-1-3-6-4;1-4(2)3;;/h11,13-15,17,19,28H,8-10,12,16,18H2,1-7H3;8,10-12,14,16,25,35H,5-7,9,13,15H2,1-4H3;9-10,13,19H,6-8,11-12H2,1-5H3;8-10H,7H2,1-6H3;6-7H,5H2,1-4H3;7-8H,2-6H2,1H3;4-5H,1-3H2;1-2H3;2*1H4/q;;;;;;;+1;;/t19-,28+;16-,25+;13-,19+;;;7-,8?;;;;/m111..0..../s1
InChIKeyGLNBTAAKNQKOEY-NCIUJUDXSA-N
MW2846.28 g/mol
LogP25.66
Rot. Bonds16

About (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol

(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol (PubChem CID 161086682) has the molecular formula C146H177BCl3F8N21O20P+ and a molecular weight of 2846.28 g/mol. Its IUPAC name is (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol.

Molecular Properties

Compound Name(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol
PubChem CID161086682
Molecular FormulaC146H177BCl3F8N21O20P+
Molecular Weight2846.28 g/mol
Exact Mass2843.22
IUPAC Name(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol
SMILESC.C.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(NC)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(Cl)c1-2.CN1CC2CCC[C@H]2C1.CN1C[C@H]2CCN(c3c(Cl)cnc4c3-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)[C@H]2C1.C[P+](C)=O.OC1CCCO1
InChIInChI=1S/C37H40F2N6O5.C32H32F2N6O3.C25H29ClF2N4O2.C18H23BN2O5.C18H16Cl2F2N2O2.C8H15N.C4H8O2.C2H6OP.2CH4/c1-8-49-35(47)24-17-43(6)34-22(33(24)46)11-20(14-41-34)23-15-40-26-12-21-27(44(7)36(48)50-37(2,3)4)13-25(38)31(39)29(21)30(26)32(23)45-10-9-19-16-42(5)18-28(19)45;1-5-43-32(42)21-14-39(4)31-19(30(21)41)8-17(11-37-31)20-12-36-24-9-18-23(35-2)10-22(33)28(34)26(18)27(24)29(20)40-7-6-16-13-38(3)15-25(16)40;1-25(2,3)34-24(33)31(5)18-9-16(27)22(28)20-14(18)8-17-21(20)23(15(26)10-29-17)32-7-6-13-11-30(4)12-19(13)32;1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-18(2,3)26-17(25)24(4)12-6-10(21)16(22)13-8(12)5-11-14(13)15(20)9(19)7-23-11;1-9-5-7-3-2-4-8(7)6-9;5-4-2-1-3-6-4;1-4(2)3;;/h11,13-15,17,19,28H,8-10,12,16,18H2,1-7H3;8,10-12,14,16,25,35H,5-7,9,13,15H2,1-4H3;9-10,13,19H,6-8,11-12H2,1-5H3;8-10H,7H2,1-6H3;6-7H,5H2,1-4H3;7-8H,2-6H2,1H3;4-5H,1-3H2;1-2H3;2*1H4/q;;;;;;;+1;;/t19-,28+;16-,25+;13-,19+;;;7-,8?;;;;/m111..0..../s1
InChIKeyGLNBTAAKNQKOEY-NCIUJUDXSA-N
XLogP25.66
TPSA423.45 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds16
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002846.28
LogP ≤ 525.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol?
The IUPAC name of (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol (CID 161086682) is (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol.
What is the SMILES notation for (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol?
The canonical SMILES for (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol is C.C.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@@H]5CN(C)C[C@@H]53)-c3c(F)c(F)cc(NC)c3C4)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(Cl)c1-2.CN1CC2CCC[C@H]2C1.CN1C[C@H]2CCN(c3c(Cl)cnc4c3-c3c(F)c(F)cc(N(C)C(=O)OC(C)(C)C)c3C4)[C@H]2C1.C[P+](C)=O.OC1CCCO1.
What is the InChIKey of (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol?
The InChIKey is GLNBTAAKNQKOEY-NCIUJUDXSA-N. The full InChI is InChI=1S/C37H40F2N6O5.C32H32F2N6O3.C25H29ClF2N4O2.C18H23BN2O5.C18H16Cl2F2N2O2.C8H15N.C4H8O2.C2H6OP.2CH4/c1-8-49-35(47)24-17-43(6)34-22(33(24)46)11-20(14-41-34)23-15-40-26-12-21-27(44(7)36(48)50-37(2,3)4)13-25(38)31(39)29(21)30(26)32(23)45-10-9-19-16-42(5)18-28(19)45;1-5-43-32(42)21-14-39(4)31-19(30(21)41)8-17(11-37-31)20-12-36-24-9-18-23(35-2)10-22(33)28(34)26(18)27(24)29(20)40-7-6-16-13-38(3)15-25(16)40;1-25(2,3)34-24(33)31(5)18-9-16(27)22(28)20-14(18)8-17-21(20)23(15(26)10-29-17)32-7-6-13-11-30(4)12-19(13)32;1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-18(2,3)26-17(25)24(4)12-6-10(21)16(22)13-8(12)5-11-14(13)15(20)9(19)7-23-11;1-9-5-7-3-2-4-8(7)6-9;5-4-2-1-3-6-4;1-4(2)3;;/h11,13-15,17,19,28H,8-10,12,16,18H2,1-7H3;8,10-12,14,16,25,35H,5-7,9,13,15H2,1-4H3;9-10,13,19H,6-8,11-12H2,1-5H3;8-10H,7H2,1-6H3;6-7H,5H2,1-4H3;7-8H,2-6H2,1H3;4-5H,1-3H2;1-2H3;2*1H4/q;;;;;;;+1;;/t19-,28+;16-,25+;13-,19+;;;7-,8?;;;;/m111..0..../s1.
What are the key properties of (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol?
(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol has a molecular weight of 2846.28 g/mol, XLogP of 25.66, 16 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol is sourced from PubChem (CID 161086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).