4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid

C24H29FN6O4 — CID 23449883

IUPAC4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C24H29FN6O4/c1-15(14-35-3)27-23-26-11-8-19(28-23)21-20(16-4-6-17(25)7-5-16)22(32)29(2)31(21)18-9-12-30(13-10-18)24(33)34/h4-8,11,15,18H,9-10,12-14H2,1-3H3,(H,33,34)(H,26,27,28)
InChIKeyBBFDYCVFSTZHMG-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.21
Rot. Bonds7

About 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 23449883) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID23449883
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C24H29FN6O4/c1-15(14-35-3)27-23-26-11-8-19(28-23)21-20(16-4-6-17(25)7-5-16)22(32)29(2)31(21)18-9-12-30(13-10-18)24(33)34/h4-8,11,15,18H,9-10,12-14H2,1-3H3,(H,33,34)(H,26,27,28)
InChIKeyBBFDYCVFSTZHMG-UHFFFAOYSA-N
XLogP3.21
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
CID 10173435
2'-(4-fluorophenyl)-1'-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-4,4-dimethylspiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
CID 10140027
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 23133387
7-[2-(2-cyclopropylhydrazinyl)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 91397257
ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate
CID 90702272
N-[(1R)-1-cyclohexylethyl]-4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]pyrimidin-2-amine
CID 162424573
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 23449918
methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 23526880
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11667933
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid (CID 23449883) is 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid is COCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is BBFDYCVFSTZHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-15(14-35-3)27-23-26-11-8-19(28-23)21-20(16-4-6-17(25)7-5-16)22(32)29(2)31(21)18-9-12-30(13-10-18)24(33)34/h4-8,11,15,18H,9-10,12-14H2,1-3H3,(H,33,34)(H,26,27,28).
What are the key properties of 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 484.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 23449883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).