N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide

C37H34ClF6N7O2 — CID 123627807

About N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide (PubChem CID 123627807) has the molecular formula C37H34ClF6N7O2 and a molecular weight of 758.17 g/mol. Its IUPAC name is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide
• PubChem CID: 123627807
• Molecular Formula: C37H34ClF6N7O2
• Molecular Weight: 758.17 g/mol
• Exact Mass: 757.24
• IUPAC Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide
• SMILES: [H]/N=C(\C(F)F)C1/C(=N\CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(N)nn(C)c23)C(F)(F)C2CCC12
• InChI: InChI=1S/C37H34ClF6N7O2/c1-36(2,53)11-10-20-4-5-21(22-7-9-25(38)29-32(22)51(3)50-35(29)46)31(48-20)26(14-17-12-18(39)15-19(40)13-17)49-27(52)16-47-33-28(30(45)34(41)42)23-6-8-24(23)37(33,43)44/h4-5,7,9,12-13,15,23-24,26,28,34,45,53H,6,8,14,16H2,1-3H3,(H2,46,50)(H,49,52)/b45-30-,47-33+
• InChIKey: YOASRQDICROMKW-YVRNWORTSA-N
• XLogP: 6.69
• TPSA: 142.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.17
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide?

The IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide (CID 123627807) is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide.

What is the SMILES notation for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide?

The canonical SMILES for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide is [H]/N=C(\C(F)F)C1/C(=N\CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(N)nn(C)c23)C(F)(F)C2CCC12.

What is the InChIKey of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide?

The InChIKey is YOASRQDICROMKW-YVRNWORTSA-N. The full InChI is InChI=1S/C37H34ClF6N7O2/c1-36(2,53)11-10-20-4-5-21(22-7-9-25(38)29-32(22)51(3)50-35(29)46)31(48-20)26(14-17-12-18(39)15-19(40)13-17)49-27(52)16-47-33-28(30(45)34(41)42)23-6-8-24(23)37(33,43)44/h4-5,7,9,12-13,15,23-24,26,28,34,45,53H,6,8,14,16H2,1-3H3,(H2,46,50)(H,49,52)/b45-30-,47-33+.

What are the key properties of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide?

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide has a molecular weight of 758.17 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide is sourced from PubChem (CID 123627807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).