(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C25H21ClF4N4O2 — CID 146546896

IUPAC(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1ncc(Cl)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1F
InChIInChI=1S/C25H21ClF4N4O2/c1-12-23(30)18(19(26)10-31-12)11-34-22-6-14(4-5-16(22)13(2)33(3)25(34)36)24(35)32-9-17-20(28)7-15(27)8-21(17)29/h4-8,10,13H,9,11H2,1-3H3,(H,32,35)/t13-/m0/s1
InChIKeyAVSHEJVMGZYLAE-ZDUSSCGKSA-N
MW520.91 g/mol
LogP5.66
Rot. Bonds5

About (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146546896) has the molecular formula C25H21ClF4N4O2 and a molecular weight of 520.91 g/mol. Its IUPAC name is (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146546896
Molecular FormulaC25H21ClF4N4O2
Molecular Weight520.91 g/mol
Exact Mass520.13
IUPAC Name(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1ncc(Cl)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1F
InChIInChI=1S/C25H21ClF4N4O2/c1-12-23(30)18(19(26)10-31-12)11-34-22-6-14(4-5-16(22)13(2)33(3)25(34)36)24(35)32-9-17-20(28)7-15(27)8-21(17)29/h4-8,10,13H,9,11H2,1-3H3,(H,32,35)/t13-/m0/s1
InChIKeyAVSHEJVMGZYLAE-ZDUSSCGKSA-N
XLogP5.66
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146546896) is (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is Cc1ncc(Cl)c(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1F.
What is the InChIKey of (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is AVSHEJVMGZYLAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21ClF4N4O2/c1-12-23(30)18(19(26)10-31-12)11-34-22-6-14(4-5-16(22)13(2)33(3)25(34)36)24(35)32-9-17-20(28)7-15(27)8-21(17)29/h4-8,10,13H,9,11H2,1-3H3,(H,32,35)/t13-/m0/s1.
What are the key properties of (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 520.91 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).