(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C142H166BCl2F11N28O19S3 — CID 158239386

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC.CC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CCC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCOC(=O)/C=C/[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H31F2N5O4S.C28H29F2N5O4S.C21H25F2N5O2.C20H22BFN2O4S.C19H21F2N5O2.C14H19ClFN3O2.C10H13ClFN3O.C2H6/c2*1-6-39-24(36)12-11-23(28(3,4)5)33-26-22(30)15-31-25(34-26)21-16-35(27-20(21)13-18(29)14-32-27)40(37,38)19-9-7-17(2)8-10-19;1-5-30-17(29)7-6-16(21(2,3)4)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)8-12(22)9-24-18;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-19(2,3)14(4-5-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)6-10(20)7-22-16;1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8;1-2/h7-10,13-16,23H,6,11-12H2,1-5H3,(H,31,33,34);7-16,23H,6H2,1-5H3,(H,31,33,34);8-11,16H,5-7H2,1-4H3,(H,24,25)(H,26,27,28);6-12H,1-5H3;6-9,14H,4-5H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);6-8,10H,5H2,1-4H3,(H,17,18,19);4-5,7H,1-3H3,(H,13,14,15);1-2H3/b;12-11+;;;;7-6+;;/t2*23-;16-;;14-;10-;7-;/m111.111./s1
InChIKeyGFJAFCPMFKSUHY-XFEPGEFMSA-N
MW2955.96 g/mol
LogP28.76
Rot. Bonds41

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158239386) has the molecular formula C142H166BCl2F11N28O19S3 and a molecular weight of 2955.96 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID158239386
Molecular FormulaC142H166BCl2F11N28O19S3
Molecular Weight2955.96 g/mol
Exact Mass2953.13
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC.CC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CCC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCOC(=O)/C=C/[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H31F2N5O4S.C28H29F2N5O4S.C21H25F2N5O2.C20H22BFN2O4S.C19H21F2N5O2.C14H19ClFN3O2.C10H13ClFN3O.C2H6/c2*1-6-39-24(36)12-11-23(28(3,4)5)33-26-22(30)15-31-25(34-26)21-16-35(27-20(21)13-18(29)14-32-27)40(37,38)19-9-7-17(2)8-10-19;1-5-30-17(29)7-6-16(21(2,3)4)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)8-12(22)9-24-18;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-19(2,3)14(4-5-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)6-10(20)7-22-16;1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8;1-2/h7-10,13-16,23H,6,11-12H2,1-5H3,(H,31,33,34);7-16,23H,6H2,1-5H3,(H,31,33,34);8-11,16H,5-7H2,1-4H3,(H,24,25)(H,26,27,28);6-12H,1-5H3;6-9,14H,4-5H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);6-8,10H,5H2,1-4H3,(H,17,18,19);4-5,7H,1-3H3,(H,13,14,15);1-2H3/b;12-11+;;;;7-6+;;/t2*23-;16-;;14-;10-;7-;/m111.111./s1
InChIKeyGFJAFCPMFKSUHY-XFEPGEFMSA-N
XLogP28.76
TPSA618.13 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds41
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002955.96
LogP ≤ 528.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158239386) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC.CC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CCC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCOC(=O)/C=C/[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.CCOC(=O)CC[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is GFJAFCPMFKSUHY-XFEPGEFMSA-N. The full InChI is InChI=1S/C28H31F2N5O4S.C28H29F2N5O4S.C21H25F2N5O2.C20H22BFN2O4S.C19H21F2N5O2.C14H19ClFN3O2.C10H13ClFN3O.C2H6/c2*1-6-39-24(36)12-11-23(28(3,4)5)33-26-22(30)15-31-25(34-26)21-16-35(27-20(21)13-18(29)14-32-27)40(37,38)19-9-7-17(2)8-10-19;1-5-30-17(29)7-6-16(21(2,3)4)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)8-12(22)9-24-18;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-19(2,3)14(4-5-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)6-10(20)7-22-16;1-5-21-11(20)7-6-10(14(2,3)4)18-12-9(16)8-17-13(15)19-12;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8;1-2/h7-10,13-16,23H,6,11-12H2,1-5H3,(H,31,33,34);7-16,23H,6H2,1-5H3,(H,31,33,34);8-11,16H,5-7H2,1-4H3,(H,24,25)(H,26,27,28);6-12H,1-5H3;6-9,14H,4-5H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);6-8,10H,5H2,1-4H3,(H,17,18,19);4-5,7H,1-3H3,(H,13,14,15);1-2H3/b;12-11+;;;;7-6+;;/t2*23-;16-;;14-;10-;7-;/m111.111./s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2955.96 g/mol, XLogP of 28.76, 41 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal;ethane;ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;ethyl (E,4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhex-2-enoate;ethyl (4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoate;(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158239386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).