5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide

C26H31ClF3N7O3 — CID 166985945

IUPAC5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide
SMILESCNC(=O)C1=NCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2C)C3)N1C
InChIInChI=1S/C26H31ClF3N7O3/c1-12(2)33-25-34-18-11-36(23(39)15-7-8-17(27)20(14(15)4)26(28,29)30)13(3)9-16(18)24(40)37(25)19-10-32-21(35(19)6)22(38)31-5/h7-8,12-13,19H,9-11H2,1-6H3,(H,31,38)(H,33,34)/t13-,19?/m1/s1
InChIKeyXFUDCLOUGMUYDB-BSOCMFCZSA-N
MW582.03 g/mol
LogP3.22
Rot. Bonds5

About 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide

5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide (PubChem CID 166985945) has the molecular formula C26H31ClF3N7O3 and a molecular weight of 582.03 g/mol. Its IUPAC name is 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide
PubChem CID166985945
Molecular FormulaC26H31ClF3N7O3
Molecular Weight582.03 g/mol
Exact Mass581.21
IUPAC Name5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide
SMILESCNC(=O)C1=NCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2C)C3)N1C
InChIInChI=1S/C26H31ClF3N7O3/c1-12(2)33-25-34-18-11-36(23(39)15-7-8-17(27)20(14(15)4)26(28,29)30)13(3)9-16(18)24(40)37(25)19-10-32-21(35(19)6)22(38)31-5/h7-8,12-13,19H,9-11H2,1-6H3,(H,31,38)(H,33,34)/t13-,19?/m1/s1
InChIKeyXFUDCLOUGMUYDB-BSOCMFCZSA-N
XLogP3.22
TPSA111.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.03
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide?
The IUPAC name of 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide (CID 166985945) is 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide.
What is the SMILES notation for 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide?
The canonical SMILES for 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide is CNC(=O)C1=NCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2C)C3)N1C.
What is the InChIKey of 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide?
The InChIKey is XFUDCLOUGMUYDB-BSOCMFCZSA-N. The full InChI is InChI=1S/C26H31ClF3N7O3/c1-12(2)33-25-34-18-11-36(23(39)15-7-8-17(27)20(14(15)4)26(28,29)30)13(3)9-16(18)24(40)37(25)19-10-32-21(35(19)6)22(38)31-5/h7-8,12-13,19H,9-11H2,1-6H3,(H,31,38)(H,33,34)/t13-,19?/m1/s1.
What are the key properties of 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide?
5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide has a molecular weight of 582.03 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-7-[4-chloro-2-methyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethyl-4,5-dihydroimidazole-2-carboxamide is sourced from PubChem (CID 166985945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).