tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C28H34ClFN6O2 — CID 11757075

IUPACtert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C28H34ClFN6O2/c1-28(2,3)38-27(37)36-14-11-17(12-15-36)24-23(25(35-34-24)20-9-8-18(29)16-21(20)30)22-10-13-31-26(33-22)32-19-6-4-5-7-19/h8-10,13,16-17,19H,4-7,11-12,14-15H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyYESAHFFLPBTDGU-UHFFFAOYSA-N
MW541.07 g/mol
LogP6.80
Rot. Bonds5

About tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 11757075) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID11757075
Molecular FormulaC28H34ClFN6O2
Molecular Weight541.07 g/mol
Exact Mass540.24
IUPAC Nametert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C28H34ClFN6O2/c1-28(2,3)38-27(37)36-14-11-17(12-15-36)24-23(25(35-34-24)20-9-8-18(29)16-21(20)30)22-10-13-31-26(33-22)32-19-6-4-5-7-19/h8-10,13,16-17,19H,4-7,11-12,14-15H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyYESAHFFLPBTDGU-UHFFFAOYSA-N
XLogP6.80
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate 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

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
4-(3-(4-chlorophenyl)-5-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 9844883
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[7-fluoro-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044829
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-isopropylpyrimidin-2-amine
CID 44591675
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-cyclohexylpyrimidin-2-amine
CID 44591677
(R)-3-(4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)butanoic acid
CID 44591702
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-cyclopentylpyrimidin-2-amine
CID 44591703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 11757075) is tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is YESAHFFLPBTDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-28(2,3)38-27(37)36-14-11-17(12-15-36)24-23(25(35-34-24)20-9-8-18(29)16-21(20)30)22-10-13-31-26(33-22)32-19-6-4-5-7-19/h8-10,13,16-17,19H,4-7,11-12,14-15H2,1-3H3,(H,34,35)(H,31,32,33).
What are the key properties of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11757075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).