N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C38H32ClF7N8O5S — CID 162493847

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162493847) has the molecular formula C38H32ClF7N8O5S and a molecular weight of 881.23 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162493847
• Molecular Formula: C38H32ClF7N8O5S
• Molecular Weight: 881.23 g/mol
• Exact Mass: 880.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@H]4C[C@@H]54)nc4cc(OCCCF)ccc4c3=O)c21
• InChI: InChI=1S/C38H32ClF7N8O5S/c1-52-32-27(7-6-24(39)30(32)35(50-52)51-60(2,57)58)54-36(48-25-14-20(59-9-3-8-40)4-5-21(25)37(54)56)26(12-17-10-18(41)13-19(42)11-17)47-28(55)16-53-33-29(31(49-53)34(43)44)22-15-23(22)38(33,45)46/h4-7,10-11,13-14,22-23,26,34H,3,8-9,12,15-16H2,1-2H3,(H,47,55)(H,50,51)/t22-,23+,26+/m1/s1
• InChIKey: XWLYDPITMULQDH-UMFSSWHCSA-N
• XLogP: 6.76
• TPSA: 155.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.23
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162493847) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@H]4C[C@@H]54)nc4cc(OCCCF)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is XWLYDPITMULQDH-UMFSSWHCSA-N. The full InChI is InChI=1S/C38H32ClF7N8O5S/c1-52-32-27(7-6-24(39)30(32)35(50-52)51-60(2,57)58)54-36(48-25-14-20(59-9-3-8-40)4-5-21(25)37(54)56)26(12-17-10-18(41)13-19(42)11-17)47-28(55)16-53-33-29(31(49-53)34(43)44)22-15-23(22)38(33,45)46/h4-7,10-11,13-14,22-23,26,34H,3,8-9,12,15-16H2,1-2H3,(H,47,55)(H,50,51)/t22-,23+,26+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 881.23 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(3-fluoropropoxy)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).