N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide

C31H41F4N5O3 — CID 129226771

IUPACN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccc(F)cc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyBYIWZHCUVXONNO-QHCPKHFHSA-N
MW607.69 g/mol
LogP5.78
Rot. Bonds12

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 129226771) has the molecular formula C31H41F4N5O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide
PubChem CID129226771
Molecular FormulaC31H41F4N5O3
Molecular Weight607.69 g/mol
Exact Mass607.31
IUPAC NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccc(F)cc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyBYIWZHCUVXONNO-QHCPKHFHSA-N
XLogP5.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide (CID 129226771) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccc(F)cc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is BYIWZHCUVXONNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).