2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide

C28H27FN6O2 — CID 70872231

IUPAC2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnc(N2CCC2)nc1
InChIInChI=1S/C28H27FN6O2/c1-19-3-6-21(15-24(19)33-25(36)22-17-31-27(32-18-22)35-11-2-12-35)26(37)34-13-9-28(29,10-14-34)23-7-4-20(16-30)5-8-23/h3-8,15,17-18H,2,9-14H2,1H3,(H,33,36)
InChIKeyIKVJASBPTZATPW-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.22
Rot. Bonds5

About 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide

2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide (PubChem CID 70872231) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
PubChem CID70872231
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnc(N2CCC2)nc1
InChIInChI=1S/C28H27FN6O2/c1-19-3-6-21(15-24(19)33-25(36)22-17-31-27(32-18-22)35-11-2-12-35)26(37)34-13-9-28(29,10-14-34)23-7-4-20(16-30)5-8-23/h3-8,15,17-18H,2,9-14H2,1H3,(H,33,36)
InChIKeyIKVJASBPTZATPW-UHFFFAOYSA-N
XLogP4.22
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide 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

azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231
6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
CID 129101603
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-fluorophenyl]pyridine-3-carboxamide
CID 140783956
6-(azetidin-1-yl)-N-[2-chloro-5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 175663916
1-[5-[4-(4-cyanophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25133415
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 69188440
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-2,4-dimethylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
CID 130216613
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
CID 69166223
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69166817
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide (CID 70872231) is 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide is Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1cnc(N2CCC2)nc1.
What is the InChIKey of 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide?
The InChIKey is IKVJASBPTZATPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-19-3-6-21(15-24(19)33-25(36)22-17-31-27(32-18-22)35-11-2-12-35)26(37)34-13-9-28(29,10-14-34)23-7-4-20(16-30)5-8-23/h3-8,15,17-18H,2,9-14H2,1H3,(H,33,36).
What are the key properties of 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide?
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).