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

C36H31Cl2F4N7O4S — CID 140656237

IUPAC(3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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(Cl)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H31Cl2F4N7O4S/c1-35(2,51)10-9-19-5-6-20(21-7-8-25(37)27-29(21)48(3)46-34(27)47-54(4,52)53)28(44-19)23(13-16-11-17(39)14-18(40)12-16)30(33(43)50)49-31-26(32(38)45-49)22-15-24(22)36(31,41)42/h5-8,11-12,14,22-24,30,51H,13,15H2,1-4H3,(H2,43,50)(H,46,47)/t22-,23+,24+,30?/m0/s1
InChIKeyVKJVPMKXQWTIAZ-PFWHPHMKSA-N
MW804.65 g/mol
LogP6.17
Rot. Bonds9

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

(3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140656237) has the molecular formula C36H31Cl2F4N7O4S and a molecular weight of 804.65 g/mol. Its IUPAC name is (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140656237
Molecular FormulaC36H31Cl2F4N7O4S
Molecular Weight804.65 g/mol
Exact Mass803.15
IUPAC Name(3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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(Cl)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H31Cl2F4N7O4S/c1-35(2,51)10-9-19-5-6-20(21-7-8-25(37)27-29(21)48(3)46-34(27)47-54(4,52)53)28(44-19)23(13-16-11-17(39)14-18(40)12-16)30(33(43)50)49-31-26(32(38)45-49)22-15-24(22)36(31,41)42/h5-8,11-12,14,22-24,30,51H,13,15H2,1-4H3,(H2,43,50)(H,46,47)/t22-,23+,24+,30?/m0/s1
InChIKeyVKJVPMKXQWTIAZ-PFWHPHMKSA-N
XLogP6.17
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.65
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide?
The IUPAC name of (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide (CID 140656237) is (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide.
What is the SMILES notation for (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide?
The canonical SMILES for (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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(Cl)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide?
The InChIKey is VKJVPMKXQWTIAZ-PFWHPHMKSA-N. The full InChI is InChI=1S/C36H31Cl2F4N7O4S/c1-35(2,51)10-9-19-5-6-20(21-7-8-25(37)27-29(21)48(3)46-34(27)47-54(4,52)53)28(44-19)23(13-16-11-17(39)14-18(40)12-16)30(33(43)50)49-31-26(32(38)45-49)22-15-24(22)36(31,41)42/h5-8,11-12,14,22-24,30,51H,13,15H2,1-4H3,(H2,43,50)(H,46,47)/t22-,23+,24+,30?/m0/s1.
What are the key properties of (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide?
(3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 804.65 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140656237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).