(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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

C40H37ClF7N9O3S — CID 140707417

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 140707417) has the molecular formula C40H37ClF7N9O3S and a molecular weight of 892.30 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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: 140707417
• Molecular Formula: C40H37ClF7N9O3S
• Molecular Weight: 892.30 g/mol
• Exact Mass: 891.23
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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
• SMILES: CN1CCN(CC#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([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)n2)CC1
• InChI: InChI=1S/C40H37ClF7N9O3S/c1-54-11-13-56(14-12-54)10-4-5-23-6-7-24(25-8-9-29(41)31-33(25)55(2)52-38(31)53-61(3,59)60)32(50-23)27(17-20-15-21(42)18-22(43)16-20)34(37(49)58)57-36-30(35(51-57)40(46,47)48)26-19-28(26)39(36,44)45/h6-9,15-16,18,26-28,34H,10-14,17,19H2,1-3H3,(H2,49,58)(H,52,53)/t26-,27+,28+,34?/m0/s1
• InChIKey: UVEDFPCVTZTBHZ-WZLXPCSASA-N
• XLogP: 6.01
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.30
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 140707417) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 CN1CCN(CC#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([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)n2)CC1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 UVEDFPCVTZTBHZ-WZLXPCSASA-N. The full InChI is InChI=1S/C40H37ClF7N9O3S/c1-54-11-13-56(14-12-54)10-4-5-23-6-7-24(25-8-9-29(41)31-33(25)55(2)52-38(31)53-61(3,59)60)32(50-23)27(17-20-15-21(42)18-22(43)16-20)34(37(49)58)57-36-30(35(51-57)40(46,47)48)26-19-28(26)39(36,44)45/h6-9,15-16,18,26-28,34H,10-14,17,19H2,1-3H3,(H2,49,58)(H,52,53)/t26-,27+,28+,34?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 892.30 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)prop-1-ynyl]-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 140707417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).