(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C111H105Cl5F9N21O9 — CID 159850354

IUPAC(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Cl)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(C(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3cc(Cl)ccc3C#N)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF3N5O3.C28H27ClF3N5O2.C28H27ClN6O2.C27H24Cl2F3N5O2/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30;1-15-4-3-5-22(20-12-17(8-10-33-20)26-21(35-28(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-18(27(31)32)6-7-19(29)25(24)30;1-17-4-3-5-25(23-12-19(8-10-31-23)27-24(33-28(17)37)16-32-34(27)2)35-11-9-18(13-26(35)36)22-14-21(29)7-6-20(22)15-30;1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-17(28)5-6-18(29)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-15,22,27H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-14,16-17,25H,3-5,9,11H2,1-2H3,(H,33,37);5-7,9,11-14,21,27H,2-4,8,10H2,1H3,(H,35,39)/t15-,21+;15-,22+;17-,25+;14-,21+/m1111/s1/i3*2D3;
InChIKeyNPVUNDKPTLVYAP-MCAPFNOCSA-N
MW2234.50 g/mol
LogP24.34
Rot. Bonds15

About (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 159850354) has the molecular formula C111H105Cl5F9N21O9 and a molecular weight of 2234.50 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID159850354
Molecular FormulaC111H105Cl5F9N21O9
Molecular Weight2234.50 g/mol
Exact Mass2230.73
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Cl)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(C(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3cc(Cl)ccc3C#N)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF3N5O3.C28H27ClF3N5O2.C28H27ClN6O2.C27H24Cl2F3N5O2/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30;1-15-4-3-5-22(20-12-17(8-10-33-20)26-21(35-28(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-18(27(31)32)6-7-19(29)25(24)30;1-17-4-3-5-25(23-12-19(8-10-31-23)27-24(33-28(17)37)16-32-34(27)2)35-11-9-18(13-26(35)36)22-14-21(29)7-6-20(22)15-30;1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-17(28)5-6-18(29)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-15,22,27H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-14,16-17,25H,3-5,9,11H2,1-2H3,(H,33,37);5-7,9,11-14,21,27H,2-4,8,10H2,1H3,(H,35,39)/t15-,21+;15-,22+;17-,25+;14-,21+/m1111/s1/i3*2D3;
InChIKeyNPVUNDKPTLVYAP-MCAPFNOCSA-N
XLogP24.34
TPSA353.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.50
LogP ≤ 524.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 159850354) is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](N2CCC(c3c(Cl)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(C(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3cc(Cl)ccc3C#N)=CC1=O)CCC[C@@H](C)C(=O)N2.
What is the InChIKey of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is NPVUNDKPTLVYAP-MCAPFNOCSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3.C28H27ClF3N5O2.C28H27ClN6O2.C27H24Cl2F3N5O2/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30;1-15-4-3-5-22(20-12-17(8-10-33-20)26-21(35-28(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-18(27(31)32)6-7-19(29)25(24)30;1-17-4-3-5-25(23-12-19(8-10-31-23)27-24(33-28(17)37)16-32-34(27)2)35-11-9-18(13-26(35)36)22-14-21(29)7-6-20(22)15-30;1-14-3-2-4-21(36-10-8-15(12-22(36)38)23-17(28)5-6-18(29)24(23)30)19-11-16(7-9-33-19)25-20(35-26(14)39)13-34-37(25)27(31)32/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-15,22,27H,3-5,9,11H2,1-2H3,(H,35,39);6-8,10,12-14,16-17,25H,3-5,9,11H2,1-2H3,(H,33,37);5-7,9,11-14,21,27H,2-4,8,10H2,1H3,(H,35,39)/t15-,21+;15-,22+;17-,25+;14-,21+/m1111/s1/i3*2D3;.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 2234.50 g/mol, XLogP of 24.34, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;4-chloro-2-[1-[(9R,13S)-9-methyl-8-oxo-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile;(9R,13S)-13-[4-(3,6-dichloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 159850354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).