N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide

C30H25ClF6N6O3S — CID 162493896

About N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide (PubChem CID 162493896) has the molecular formula C30H25ClF6N6O3S and a molecular weight of 699.08 g/mol. Its IUPAC name is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide
• PubChem CID: 162493896
• Molecular Formula: C30H25ClF6N6O3S
• Molecular Weight: 699.08 g/mol
• Exact Mass: 698.13
• IUPAC Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide
• SMILES: CC(F)(F)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c(C(N)Cc3cc(F)cc(F)c3)nc2c1
• InChI: InChI=1S/C30H25ClF6N6O3S/c1-30(36,37)15-2-5-19-22(11-15)39-28(21(38)10-14-8-16(32)12-17(33)9-14)43(29(19)44)23-7-6-20(31)25-26(23)42(13-24(34)35)40-27(25)41-47(45,46)18-3-4-18/h2,5-9,11-12,18,21,24H,3-4,10,13,38H2,1H3,(H,40,41)
• InChIKey: KEUUKFDHZNAQNL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.08
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide?

The IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide (CID 162493896) is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide is CC(F)(F)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c(C(N)Cc3cc(F)cc(F)c3)nc2c1.

What is the InChIKey of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide?

The InChIKey is KEUUKFDHZNAQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF6N6O3S/c1-30(36,37)15-2-5-19-22(11-15)39-28(21(38)10-14-8-16(32)12-17(33)9-14)43(29(19)44)23-7-6-20(31)25-26(23)42(13-24(34)35)40-27(25)41-47(45,46)18-3-4-18/h2,5-9,11-12,18,21,24H,3-4,10,13,38H2,1H3,(H,40,41).

What are the key properties of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide?

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide has a molecular weight of 699.08 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-(1,1-difluoroethyl)-4-oxoquinazolin-3-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 162493896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).