(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C36H32ClF4N7O4S — CID 140656218

IUPAC(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3ncc4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H32ClF4N7O4S/c1-35(2,50)10-9-20-5-6-21(22-7-8-27(37)28-30(22)47(3)45-34(28)46-53(4,51)52)29(44-20)24(13-17-11-18(38)14-19(39)12-17)31(33(42)49)48-32-25(16-43-48)23-15-26(23)36(32,40)41/h5-8,11-12,14,16,23-24,26,31,50H,13,15H2,1-4H3,(H2,42,49)(H,45,46)/t23-,24-,26-,31?/m1/s1
InChIKeyGPZKPGKDEJHQEU-NUCSKSRWSA-N
MW770.21 g/mol
LogP5.52
Rot. Bonds9

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140656218) has the molecular formula C36H32ClF4N7O4S and a molecular weight of 770.21 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140656218
Molecular FormulaC36H32ClF4N7O4S
Molecular Weight770.21 g/mol
Exact Mass769.19
IUPAC Name(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3ncc4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H32ClF4N7O4S/c1-35(2,50)10-9-20-5-6-21(22-7-8-27(37)28-30(22)47(3)45-34(28)46-53(4,51)52)29(44-20)24(13-17-11-18(38)14-19(39)12-17)31(33(42)49)48-32-25(16-43-48)23-15-26(23)36(32,40)41/h5-8,11-12,14,16,23-24,26,31,50H,13,15H2,1-4H3,(H2,42,49)(H,45,46)/t23-,24-,26-,31?/m1/s1
InChIKeyGPZKPGKDEJHQEU-NUCSKSRWSA-N
XLogP5.52
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.21
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140656218) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.
What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3ncc4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The InChIKey is GPZKPGKDEJHQEU-NUCSKSRWSA-N. The full InChI is InChI=1S/C36H32ClF4N7O4S/c1-35(2,50)10-9-20-5-6-21(22-7-8-27(37)28-30(22)47(3)45-34(28)46-53(4,51)52)29(44-20)24(13-17-11-18(38)14-19(39)12-17)31(33(42)49)48-32-25(16-43-48)23-15-26(23)36(32,40)41/h5-8,11-12,14,16,23-24,26,31,50H,13,15H2,1-4H3,(H2,42,49)(H,45,46)/t23-,24-,26-,31?/m1/s1.
What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 770.21 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140656218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).