N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide

C40H36ClF6N7O3 — CID 135267335

About N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide

N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide (PubChem CID 135267335) has the molecular formula C40H36ClF6N7O3 and a molecular weight of 812.21 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide
• PubChem CID: 135267335
• Molecular Formula: C40H36ClF6N7O3
• Molecular Weight: 812.21 g/mol
• Exact Mass: 811.25
• IUPAC Name: N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc(Cl)c12
• InChI: InChI=1S/C40H36ClF6N7O3/c1-18(2)38(56)50-37-31-27(41)9-8-24(34(31)53(5)52-37)23-7-6-22(10-11-39(3,4)57)48-32(23)28(14-19-12-20(42)15-21(43)13-19)49-29(55)17-54-35-30(33(51-54)36(44)45)25-16-26(25)40(35,46)47/h6-9,12-13,15,18,25-26,28,36,57H,14,16-17H2,1-5H3,(H,49,55)(H,50,52,56)/t25-,26+,28?/m0/s1
• InChIKey: PTVKCKOLNJNHCC-VEPNZUSMSA-N
• XLogP: 7.73
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.21
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide?

The IUPAC name of N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide (CID 135267335) is N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc(Cl)c12.

What is the InChIKey of N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide?

The InChIKey is PTVKCKOLNJNHCC-VEPNZUSMSA-N. The full InChI is InChI=1S/C40H36ClF6N7O3/c1-18(2)38(56)50-37-31-27(41)9-8-24(34(31)53(5)52-37)23-7-6-22(10-11-39(3,4)57)48-32(23)28(14-19-12-20(42)15-21(43)13-19)49-29(55)17-54-35-30(33(51-54)36(44)45)25-16-26(25)40(35,46)47/h6-9,12-13,15,18,25-26,28,36,57H,14,16-17H2,1-5H3,(H,49,55)(H,50,52,56)/t25-,26+,28?/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide?

N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide has a molecular weight of 812.21 g/mol, XLogP of 7.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 135267335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).