(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C26H22ClF4N5O5S — CID 147033251

About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 147033251) has the molecular formula C26H22ClF4N5O5S and a molecular weight of 628.00 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 147033251
• Molecular Formula: C26H22ClF4N5O5S
• Molecular Weight: 628.00 g/mol
• Exact Mass: 627.10
• IUPAC Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCC(F)(F)F)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H22ClF4N5O5S/c1-14(23(37)33-12-26(29,30)31)11-36-13-34-20-5-3-15(7-18(20)25(36)38)16-8-21(24(41-2)32-10-16)35-42(39,40)22-6-4-17(28)9-19(22)27/h3-10,13-14,35H,11-12H2,1-2H3,(H,33,37)/t14-/m1/s1
• InChIKey: AXZVWPIFDXMMMA-CQSZACIVSA-N
• XLogP: 4.38
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.00
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 147033251) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCC(F)(F)F)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.

What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is AXZVWPIFDXMMMA-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22ClF4N5O5S/c1-14(23(37)33-12-26(29,30)31)11-36-13-34-20-5-3-15(7-18(20)25(36)38)16-8-21(24(41-2)32-10-16)35-42(39,40)22-6-4-17(28)9-19(22)27/h3-10,13-14,35H,11-12H2,1-2H3,(H,33,37)/t14-/m1/s1.

What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 628.00 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 147033251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).