(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C37H31ClF4N8O4S — CID 140656239

IUPAC(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-cyano-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)n3nc(C#N)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C37H31ClF4N8O4S/c1-36(2,52)10-9-20-5-6-21(22-7-8-26(38)29-31(22)49(3)47-35(29)48-55(4,53)54)30(45-20)24(13-17-11-18(39)14-19(40)12-17)32(34(44)51)50-33-28(27(16-43)46-50)23-15-25(23)37(33,41)42/h5-8,11-12,14,23-25,32,52H,13,15H2,1-4H3,(H2,44,51)(H,47,48)/t23-,24+,25+,32?/m0/s1
InChIKeyZTVTYMHBVLCJAT-NNBMTWIUSA-N
MW795.22 g/mol
LogP5.39
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)-9-cyano-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)-9-cyano-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 140656239) has the molecular formula C37H31ClF4N8O4S and a molecular weight of 795.22 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)-9-cyano-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)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140656239
Molecular FormulaC37H31ClF4N8O4S
Molecular Weight795.22 g/mol
Exact Mass794.18
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)-9-cyano-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)n3nc(C#N)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C37H31ClF4N8O4S/c1-36(2,52)10-9-20-5-6-21(22-7-8-26(38)29-31(22)49(3)47-35(29)48-55(4,53)54)30(45-20)24(13-17-11-18(39)14-19(40)12-17)32(34(44)51)50-33-28(27(16-43)46-50)23-15-25(23)37(33,41)42/h5-8,11-12,14,23-25,32,52H,13,15H2,1-4H3,(H2,44,51)(H,47,48)/t23-,24+,25+,32?/m0/s1
InChIKeyZTVTYMHBVLCJAT-NNBMTWIUSA-N
XLogP5.39
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.22
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-9-cyano-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)-9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140656239) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-cyano-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)-9-cyano-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)-9-cyano-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)n3nc(C#N)c4c3C(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)-9-cyano-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 ZTVTYMHBVLCJAT-NNBMTWIUSA-N. The full InChI is InChI=1S/C37H31ClF4N8O4S/c1-36(2,52)10-9-20-5-6-21(22-7-8-26(38)29-31(22)49(3)47-35(29)48-55(4,53)54)30(45-20)24(13-17-11-18(39)14-19(40)12-17)32(34(44)51)50-33-28(27(16-43)46-50)23-15-25(23)37(33,41)42/h5-8,11-12,14,23-25,32,52H,13,15H2,1-4H3,(H2,44,51)(H,47,48)/t23-,24+,25+,32?/m0/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)-9-cyano-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)-9-cyano-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 795.22 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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)-9-cyano-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 140656239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).