5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C24H25ClF2N4O3 — CID 170971252

IUPAC5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C24H25ClF2N4O3/c1-13-10-17(15(3)28-19-5-4-16(25)11-18(19)23(33)34)21-29-20(14(2)22(32)31(21)12-13)30-8-6-24(26,27)7-9-30/h4-5,10-12,15,28H,6-9H2,1-3H3,(H,33,34)/t15-/m1/s1
InChIKeyRRHJJIUAOHXAJQ-OAHLLOKOSA-N
MW490.94 g/mol
LogP5.07
Rot. Bonds5

About 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971252) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971252
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C24H25ClF2N4O3/c1-13-10-17(15(3)28-19-5-4-16(25)11-18(19)23(33)34)21-29-20(14(2)22(32)31(21)12-13)30-8-6-24(26,27)7-9-30/h4-5,10-12,15,28H,6-9H2,1-3H3,(H,33,34)/t15-/m1/s1
InChIKeyRRHJJIUAOHXAJQ-OAHLLOKOSA-N
XLogP5.07
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971572
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
2-[1-[2-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971208
2-[[(1R)-1-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971626
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[[(1R)-1-[2-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971104
6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170173931
2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971083
2-[1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
2-[[(1R)-1-[2-(3-hydroxy-6-azaspiro[3.5]nonan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971242
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971252) is 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)cc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1.
What is the InChIKey of 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is RRHJJIUAOHXAJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3/c1-13-10-17(15(3)28-19-5-4-16(25)11-18(19)23(33)34)21-29-20(14(2)22(32)31(21)12-13)30-8-6-24(26,27)7-9-30/h4-5,10-12,15,28H,6-9H2,1-3H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 490.94 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).