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

C38H29ClF9N7O4S — CID 140707372

IUPAC(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C38H29ClF9N7O4S/c1-54-29-21(5-6-25(39)27(29)34(52-54)53-60(2,58)59)20-4-3-19(7-8-35(57)14-36(42,43)15-35)50-28(20)23(11-16-9-17(40)12-18(41)10-16)30(33(49)56)55-32-26(31(51-55)38(46,47)48)22-13-24(22)37(32,44)45/h3-6,9-10,12,22-24,30,57H,11,13-15H2,1-2H3,(H2,49,56)(H,52,53)/t22-,23+,24+,30?/m0/s1
InChIKeyJANCDZFXWBAEBS-PFWHPHMKSA-N
MW886.20 g/mol
LogP6.93
Rot. Bonds9

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

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140707372) has the molecular formula C38H29ClF9N7O4S and a molecular weight of 886.20 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
PubChem CID140707372
Molecular FormulaC38H29ClF9N7O4S
Molecular Weight886.20 g/mol
Exact Mass885.15
IUPAC Name(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C38H29ClF9N7O4S/c1-54-29-21(5-6-25(39)27(29)34(52-54)53-60(2,58)59)20-4-3-19(7-8-35(57)14-36(42,43)15-35)50-28(20)23(11-16-9-17(40)12-18(41)10-16)30(33(49)56)55-32-26(31(51-55)38(46,47)48)22-13-24(22)37(32,44)45/h3-6,9-10,12,22-24,30,57H,11,13-15H2,1-2H3,(H2,49,56)(H,52,53)/t22-,23+,24+,30?/m0/s1
InChIKeyJANCDZFXWBAEBS-PFWHPHMKSA-N
XLogP6.93
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.20
LogP ≤ 56.93
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-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide with MolForge

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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-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140707372) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.
What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)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-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The InChIKey is JANCDZFXWBAEBS-PFWHPHMKSA-N. The full InChI is InChI=1S/C38H29ClF9N7O4S/c1-54-29-21(5-6-25(39)27(29)34(52-54)53-60(2,58)59)20-4-3-19(7-8-35(57)14-36(42,43)15-35)50-28(20)23(11-16-9-17(40)12-18(41)10-16)30(33(49)56)55-32-26(31(51-55)38(46,47)48)22-13-24(22)37(32,44)45/h3-6,9-10,12,22-24,30,57H,11,13-15H2,1-2H3,(H2,49,56)(H,52,53)/t22-,23+,24+,30?/m0/s1.
What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 886.20 g/mol, XLogP of 6.93, 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-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140707372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).