2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C27H22Cl2FN7O2 — CID 121399094

IUPAC2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccnc3)c3nc4c(F)ccc(C)c4c(=O)n3C)c(Cl)c2)n1
InChIInChI=1S/C27H22Cl2FN7O2/c1-14-6-7-21(30)24-22(14)27(39)36(3)25(34-24)18(16-5-4-8-31-11-16)12-32-26(38)23-19(28)9-17(10-20(23)29)37-13-33-15(2)35-37/h4-11,13,18H,12H2,1-3H3,(H,32,38)/t18-/m0/s1
InChIKeyWDSIDZGAFQTREI-SFHVURJKSA-N
MW566.42 g/mol
LogP4.53
Rot. Bonds6

About 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399094) has the molecular formula C27H22Cl2FN7O2 and a molecular weight of 566.42 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121399094
Molecular FormulaC27H22Cl2FN7O2
Molecular Weight566.42 g/mol
Exact Mass565.12
IUPAC Name2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccnc3)c3nc4c(F)ccc(C)c4c(=O)n3C)c(Cl)c2)n1
InChIInChI=1S/C27H22Cl2FN7O2/c1-14-6-7-21(30)24-22(14)27(39)36(3)25(34-24)18(16-5-4-8-31-11-16)12-32-26(38)23-19(28)9-17(10-20(23)29)37-13-33-15(2)35-37/h4-11,13,18H,12H2,1-3H3,(H,32,38)/t18-/m0/s1
InChIKeyWDSIDZGAFQTREI-SFHVURJKSA-N
XLogP4.53
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 134215610
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399253
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
CID 137127672
[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422325
1-(3-fluoro-4-methylphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801401
2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 137304246
2-chloro-6-fluoro-N-[2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 16957784
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 121121241
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]pyridine-3-carboxamide
CID 121119194
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 121399296

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399094) is 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccnc3)c3nc4c(F)ccc(C)c4c(=O)n3C)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is WDSIDZGAFQTREI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22Cl2FN7O2/c1-14-6-7-21(30)24-22(14)27(39)36(3)25(34-24)18(16-5-4-8-31-11-16)12-32-26(38)23-19(28)9-17(10-20(23)29)37-13-33-15(2)35-37/h4-11,13,18H,12H2,1-3H3,(H,32,38)/t18-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 566.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).