6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C23H23F5N4O — CID 138750996

IUPAC6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCC(F)(F)CC3)c(=O)cc2n1
InChIInChI=1S/C23H23F5N4O/c1-13(15-4-3-5-16(10-15)23(26,27)28)29-21-18-12-32(17-6-8-22(24,25)9-7-17)20(33)11-19(18)30-14(2)31-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,29,30,31)/t13-/m1/s1
InChIKeyOQSKLZCTKGCDTJ-CYBMUJFWSA-N
MW466.45 g/mol
LogP6.04
Rot. Bonds4

About 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750996) has the molecular formula C23H23F5N4O and a molecular weight of 466.45 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750996
Molecular FormulaC23H23F5N4O
Molecular Weight466.45 g/mol
Exact Mass466.18
IUPAC Name6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCC(F)(F)CC3)c(=O)cc2n1
InChIInChI=1S/C23H23F5N4O/c1-13(15-4-3-5-16(10-15)23(26,27)28)29-21-18-12-32(17-6-8-22(24,25)9-7-17)20(33)11-19(18)30-14(2)31-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,29,30,31)/t13-/m1/s1
InChIKeyOQSKLZCTKGCDTJ-CYBMUJFWSA-N
XLogP6.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750996) is 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCC(F)(F)CC3)c(=O)cc2n1.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OQSKLZCTKGCDTJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F5N4O/c1-13(15-4-3-5-16(10-15)23(26,27)28)29-21-18-12-32(17-6-8-22(24,25)9-7-17)20(33)11-19(18)30-14(2)31-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,29,30,31)/t13-/m1/s1.
What are the key properties of 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 466.45 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).