N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C30H22ClF5N8O3S — CID 155285256

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 155285256) has the molecular formula C30H22ClF5N8O3S and a molecular weight of 705.07 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 155285256
• Molecular Formula: C30H22ClF5N8O3S
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.11
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4cc(-c5nccc(C(F)(F)F)n5)ccc4c3=O)c21
• InChI: InChI=1S/C30H22ClF5N8O3S/c1-43-25-22(6-5-19(31)24(25)27(41-43)42-48(2,46)47)44-28(20(37)11-14-9-16(32)13-17(33)10-14)39-21-12-15(3-4-18(21)29(44)45)26-38-8-7-23(40-26)30(34,35)36/h3-10,12-13,20H,11,37H2,1-2H3,(H,41,42)/t20-/m0/s1
• InChIKey: QIAROMHBGJWZLI-FQEVSTJZSA-N
• XLogP: 5.29
• TPSA: 150.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 155285256) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4cc(-c5nccc(C(F)(F)F)n5)ccc4c3=O)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is QIAROMHBGJWZLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H22ClF5N8O3S/c1-43-25-22(6-5-19(31)24(25)27(41-43)42-48(2,46)47)44-28(20(37)11-14-9-16(32)13-17(33)10-14)39-21-12-15(3-4-18(21)29(44)45)26-38-8-7-23(40-26)30(34,35)36/h3-10,12-13,20H,11,37H2,1-2H3,(H,41,42)/t20-/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 705.07 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 155285256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).