(3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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

C36H29ClF6N6O2 — CID 140710065

About (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 140710065) has the molecular formula C36H29ClF6N6O2 and a molecular weight of 727.11 g/mol. Its IUPAC name is (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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: 140710065
• Molecular Formula: C36H29ClF6N6O2
• Molecular Weight: 727.11 g/mol
• Exact Mass: 726.19
• IUPAC Name: (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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
• SMILES: Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C36H29ClF6N6O2/c1-35(2,51)9-8-19-4-5-20(21-6-7-26(37)24-15-45-48(3)30(21)24)28(46-19)23(12-16-10-17(38)13-18(39)11-16)31(34(44)50)49-32-27(29(47-49)33(40)41)22-14-25(22)36(32,42)43/h4-7,10-11,13,15,22-23,25,31,33,51H,12,14H2,1-3H3,(H2,44,50)/t22-,23+,25+,31?/m0/s1
• InChIKey: KGZSZRONOSRISW-KIUSWGEMSA-N
• XLogP: 7.09
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.11
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 140710065) is (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 KGZSZRONOSRISW-KIUSWGEMSA-N. The full InChI is InChI=1S/C36H29ClF6N6O2/c1-35(2,51)9-8-19-4-5-20(21-6-7-26(37)24-15-45-48(3)30(21)24)28(46-19)23(12-16-10-17(38)13-18(39)11-16)31(34(44)50)49-32-27(29(47-49)33(40)41)22-14-25(22)36(32,42)43/h4-7,10-11,13,15,22-23,25,31,33,51H,12,14H2,1-3H3,(H2,44,50)/t22-,23+,25+,31?/m0/s1.

What are the key properties of (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 727.11 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-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 140710065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).