N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C32H44F3N5O2 — CID 129226423

IUPACN-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN(CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIInChI=1S/C32H44F3N5O2/c1-39(24-12-3-2-4-13-24)19-18-23(20-30(41)36-22-10-9-11-22)37-31(42)28-21-29(40(38-28)25-14-5-6-15-25)26-16-7-8-17-27(26)32(33,34)35/h7-8,16-17,21-25H,2-6,9-15,18-20H2,1H3,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyNUPMLNPDMCSAMD-QHCPKHFHSA-N
MW587.73 g/mol
LogP6.50
Rot. Bonds11

About N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226423) has the molecular formula C32H44F3N5O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129226423
Molecular FormulaC32H44F3N5O2
Molecular Weight587.73 g/mol
Exact Mass587.34
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN(CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIInChI=1S/C32H44F3N5O2/c1-39(24-12-3-2-4-13-24)19-18-23(20-30(41)36-22-10-9-11-22)37-31(42)28-21-29(40(38-28)25-14-5-6-15-25)26-16-7-8-17-27(26)32(33,34)35/h7-8,16-17,21-25H,2-6,9-15,18-20H2,1H3,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyNUPMLNPDMCSAMD-QHCPKHFHSA-N
XLogP6.50
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226423) is N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CN(CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is NUPMLNPDMCSAMD-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H44F3N5O2/c1-39(24-12-3-2-4-13-24)19-18-23(20-30(41)36-22-10-9-11-22)37-31(42)28-21-29(40(38-28)25-14-5-6-15-25)26-16-7-8-17-27(26)32(33,34)35/h7-8,16-17,21-25H,2-6,9-15,18-20H2,1H3,(H,36,41)(H,37,42)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 587.73 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).