N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C31H34F4N4O2 — CID 129226887

IUPACN-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/t23-/m0/s1
InChIKeyFIOARZJYFLJKBV-QHCPKHFHSA-N
MW570.63 g/mol
LogP6.61
Rot. Bonds10

About N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226887) has the molecular formula C31H34F4N4O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129226887
Molecular FormulaC31H34F4N4O2
Molecular Weight570.63 g/mol
Exact Mass570.26
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/t23-/m0/s1
InChIKeyFIOARZJYFLJKBV-QHCPKHFHSA-N
XLogP6.61
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226887) is N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(C[C@H](CCc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is FIOARZJYFLJKBV-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-(4-fluorophenyl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).