4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid

C25H28FN5O5 — CID 121436250

IUPAC4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)CC1
InChIInChI=1S/C25H28FN5O5/c26-18-3-1-17(2-4-18)22(32)28-13-8-25(36,9-14-28)15-30-16-27-21-20(23(30)33)7-12-31(21)19-5-10-29(11-6-19)24(34)35/h1-4,7,12,16,19,36H,5-6,8-11,13-15H2,(H,34,35)
InChIKeyQIFYPMPMTQYZCS-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.32
Rot. Bonds4

About 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid

4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 121436250) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID121436250
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)CC1
InChIInChI=1S/C25H28FN5O5/c26-18-3-1-17(2-4-18)22(32)28-13-8-25(36,9-14-28)15-30-16-27-21-20(23(30)33)7-12-31(21)19-5-10-29(11-6-19)24(34)35/h1-4,7,12,16,19,36H,5-6,8-11,13-15H2,(H,34,35)
InChIKeyQIFYPMPMTQYZCS-UHFFFAOYSA-N
XLogP2.32
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-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

1-(1-cyclopropylpyrazol-4-yl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436599
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
5-[[1-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435928
1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436359
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[1-[(3R,4R)-1-(3-fluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539625
5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121437006
1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435958
5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436309
3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 170079503

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 121436250) is 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2ccc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)CC1.
What is the InChIKey of 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is QIFYPMPMTQYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c26-18-3-1-17(2-4-18)22(32)28-13-8-25(36,9-14-28)15-30-16-27-21-20(23(30)33)7-12-31(21)19-5-10-29(11-6-19)24(34)35/h1-4,7,12,16,19,36H,5-6,8-11,13-15H2,(H,34,35).
What are the key properties of 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 497.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 121436250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).