(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide

C30H38F3N5O3 — CID 129226437

IUPAC(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide
SMILESO=C(C[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C(=O)NC1CCCCC1)NC1CCC1
InChIInChI=1S/C30H38F3N5O3/c31-30(32,33)23-16-7-6-15-22(23)26-17-25(37-38(26)21-13-4-5-14-21)29(41)36-24(18-27(39)34-19-11-8-12-19)28(40)35-20-9-2-1-3-10-20/h6-7,15-17,19-21,24H,1-5,8-14,18H2,(H,34,39)(H,35,40)(H,36,41)/t24-/m1/s1
InChIKeyOUMXCUURNIEOQV-XMMPIXPASA-N
MW573.66 g/mol
LogP5.29
Rot. Bonds9

About (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide

(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide (PubChem CID 129226437) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide.

Molecular Properties

Compound Name(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide
PubChem CID129226437
Molecular FormulaC30H38F3N5O3
Molecular Weight573.66 g/mol
Exact Mass573.29
IUPAC Name(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide
SMILESO=C(C[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C(=O)NC1CCCCC1)NC1CCC1
InChIInChI=1S/C30H38F3N5O3/c31-30(32,33)23-16-7-6-15-22(23)26-17-25(37-38(26)21-13-4-5-14-21)29(41)36-24(18-27(39)34-19-11-8-12-19)28(40)35-20-9-2-1-3-10-20/h6-7,15-17,19-21,24H,1-5,8-14,18H2,(H,34,39)(H,35,40)(H,36,41)/t24-/m1/s1
InChIKeyOUMXCUURNIEOQV-XMMPIXPASA-N
XLogP5.29
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226884
Ab-chfupyca
CID 122213879
1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 24962989
Dipeptidyl nitrile inhibitor, 26
CID 44224136
3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-N-((R)-1-phenylethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 44578503
N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269734
N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129204911
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 129226318
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide
CID 129226319
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide
CID 129226324
N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226414

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide?
The IUPAC name of (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide (CID 129226437) is (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide.
What is the SMILES notation for (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide?
The canonical SMILES for (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide is O=C(C[C@@H](NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C(=O)NC1CCCCC1)NC1CCC1.
What is the InChIKey of (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide?
The InChIKey is OUMXCUURNIEOQV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H38F3N5O3/c31-30(32,33)23-16-7-6-15-22(23)26-17-25(37-38(26)21-13-4-5-14-21)29(41)36-24(18-27(39)34-19-11-8-12-19)28(40)35-20-9-2-1-3-10-20/h6-7,15-17,19-21,24H,1-5,8-14,18H2,(H,34,39)(H,35,40)(H,36,41)/t24-/m1/s1.
What are the key properties of (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide?
(2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide has a molecular weight of 573.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-cyclobutyl-N-cyclohexyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]butanediamide is sourced from PubChem (CID 129226437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).