2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid

C24H24ClF3N6O4 — CID 166985822

IUPAC2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ncc(C(=O)O)n1C)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C24H24ClF3N6O4/c1-11(2)30-22-31-17-10-33(19(35)13-5-6-16(25)15(8-13)24(26,27)28)12(3)7-14(17)20(36)34(22)23-29-9-18(21(37)38)32(23)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,30,31)(H,37,38)/t12-/m1/s1
InChIKeyOSUNORYBSPWWGB-GFCCVEGCSA-N
MW552.94 g/mol
LogP3.74
Rot. Bonds5

About 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid

2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid (PubChem CID 166985822) has the molecular formula C24H24ClF3N6O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid
PubChem CID166985822
Molecular FormulaC24H24ClF3N6O4
Molecular Weight552.94 g/mol
Exact Mass552.15
IUPAC Name2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ncc(C(=O)O)n1C)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C24H24ClF3N6O4/c1-11(2)30-22-31-17-10-33(19(35)13-5-6-16(25)15(8-13)24(26,27)28)12(3)7-14(17)20(36)34(22)23-29-9-18(21(37)38)32(23)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,30,31)(H,37,38)/t12-/m1/s1
InChIKeyOSUNORYBSPWWGB-GFCCVEGCSA-N
XLogP3.74
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.94
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid (CID 166985822) is 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid is CC(C)Nc1nc2c(c(=O)n1-c1ncc(C(=O)O)n1C)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is OSUNORYBSPWWGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H24ClF3N6O4/c1-11(2)30-22-31-17-10-33(19(35)13-5-6-16(25)15(8-13)24(26,27)28)12(3)7-14(17)20(36)34(22)23-29-9-18(21(37)38)32(23)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,30,31)(H,37,38)/t12-/m1/s1.
What are the key properties of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid?
2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 552.94 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 166985822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).