N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C41H36ClF6N9O4S — CID 145080911

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 145080911) has the molecular formula C41H36ClF6N9O4S and a molecular weight of 900.31 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 145080911
• Molecular Formula: C41H36ClF6N9O4S
• Molecular Weight: 900.31 g/mol
• Exact Mass: 899.22
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC2(C)OCCn3ccnc32)ccc1-c1ccc(Cl)c2c(NS(C)(=O)=O)nn(C)c12
• InChI: InChI=1S/C41H36ClF6N9O4S/c1-21-19-41(47,48)36-31(21)34(37(45)46)52-57(36)20-30(58)51-29(17-22-15-23(43)18-24(44)16-22)33-26(27-7-8-28(42)32-35(27)55(3)53-38(32)54-62(4,59)60)6-5-25(50-33)9-10-40(2)39-49-11-12-56(39)13-14-61-40/h5-8,11-12,15-16,18,21,29,37H,13-14,17,19-20H2,1-4H3,(H,51,58)(H,53,54)/t21-,29?,40?/m0/s1
• InChIKey: SIXQAFRXQLMSCY-CWJJFPJLSA-N
• XLogP: 7.27
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.31
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 145080911) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC2(C)OCCn3ccnc32)ccc1-c1ccc(Cl)c2c(NS(C)(=O)=O)nn(C)c12.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is SIXQAFRXQLMSCY-CWJJFPJLSA-N. The full InChI is InChI=1S/C41H36ClF6N9O4S/c1-21-19-41(47,48)36-31(21)34(37(45)46)52-57(36)20-30(58)51-29(17-22-15-23(43)18-24(44)16-22)33-26(27-7-8-28(42)32-35(27)55(3)53-38(32)54-62(4,59)60)6-5-25(50-33)9-10-40(2)39-49-11-12-56(39)13-14-61-40/h5-8,11-12,15-16,18,21,29,37H,13-14,17,19-20H2,1-4H3,(H,51,58)(H,53,54)/t21-,29?,40?/m0/s1.

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 900.31 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(8-methyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-8-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 145080911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).