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

C36H30ClF6N7O4S — CID 140656190

IUPAC(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESC[C@H](O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C36H30ClF6N7O4S/c1-15(51)4-5-19-6-7-20(21-8-9-25(37)27-30(21)49(2)47-35(27)48-55(3,53)54)28(45-19)23(12-16-10-17(38)13-18(39)11-16)31(34(44)52)50-32-26(29(46-50)33(40)41)22-14-24(22)36(32,42)43/h6-11,13,15,22-24,31,33,51H,12,14H2,1-3H3,(H2,44,52)(H,47,48)/t15-,22-,23+,24+,31?/m0/s1
InChIKeyYKTKMFRMTQBPIG-PFVNCNAGSA-N
MW806.19 g/mol
LogP6.07
Rot. Bonds10

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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 140656190) has the molecular formula C36H30ClF6N7O4S and a molecular weight of 806.19 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140656190
Molecular FormulaC36H30ClF6N7O4S
Molecular Weight806.19 g/mol
Exact Mass805.17
IUPAC Name(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESC[C@H](O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C36H30ClF6N7O4S/c1-15(51)4-5-19-6-7-20(21-8-9-25(37)27-30(21)49(2)47-35(27)48-55(3,53)54)28(45-19)23(12-16-10-17(38)13-18(39)11-16)31(34(44)52)50-32-26(29(46-50)33(40)41)22-14-24(22)36(32,42)43/h6-11,13,15,22-24,31,33,51H,12,14H2,1-3H3,(H2,44,52)(H,47,48)/t15-,22-,23+,24+,31?/m0/s1
InChIKeyYKTKMFRMTQBPIG-PFVNCNAGSA-N
XLogP6.07
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.19
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140656190) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is C[C@H](O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.
What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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 YKTKMFRMTQBPIG-PFVNCNAGSA-N. The full InChI is InChI=1S/C36H30ClF6N7O4S/c1-15(51)4-5-19-6-7-20(21-8-9-25(37)27-30(21)49(2)47-35(27)48-55(3,53)54)28(45-19)23(12-16-10-17(38)13-18(39)11-16)31(34(44)52)50-32-26(29(46-50)33(40)41)22-14-24(22)36(32,42)43/h6-11,13,15,22-24,31,33,51H,12,14H2,1-3H3,(H2,44,52)(H,47,48)/t15-,22-,23+,24+,31?/m0/s1.
What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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 806.19 g/mol, XLogP of 6.07, 10 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-[(3S)-3-hydroxybut-1-ynyl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-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 140656190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).