4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid

C24H23F3N4O2 — CID 175378270

IUPAC4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3=CCC(C(=O)O)CC3)cnc2n1
InChIInChI=1S/C24H23F3N4O2/c1-12(17-4-3-5-18(20(17)25)21(26)27)29-23-19-10-16(11-28-22(19)30-13(2)31-23)14-6-8-15(9-7-14)24(32)33/h3-6,10-12,15,21H,7-9H2,1-2H3,(H,32,33)(H,28,29,30,31)
InChIKeyIAOHLLLPPFKRMD-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.85
Rot. Bonds6

About 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 175378270) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID175378270
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3=CCC(C(=O)O)CC3)cnc2n1
InChIInChI=1S/C24H23F3N4O2/c1-12(17-4-3-5-18(20(17)25)21(26)27)29-23-19-10-16(11-28-22(19)30-13(2)31-23)14-6-8-15(9-7-14)24(32)33/h3-6,10-12,15,21H,7-9H2,1-2H3,(H,32,33)(H,28,29,30,31)
InChIKeyIAOHLLLPPFKRMD-UHFFFAOYSA-N
XLogP5.85
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid 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

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 175446706
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 166527368
6-N-cyclopentyl-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidine-4,6-diamine
CID 166527364
6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 166527344
1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 170346946
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
CID 166527412
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 172558377
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376173

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid (CID 175378270) is 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3=CCC(C(=O)O)CC3)cnc2n1.
What is the InChIKey of 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IAOHLLLPPFKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-12(17-4-3-5-18(20(17)25)21(26)27)29-23-19-10-16(11-28-22(19)30-13(2)31-23)14-6-8-15(9-7-14)24(32)33/h3-6,10-12,15,21H,7-9H2,1-2H3,(H,32,33)(H,28,29,30,31).
What are the key properties of 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175378270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).