N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide

C28H38F3N5O2S — CID 129226880

IUPACN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccsc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1
InChIKeyVYIFTPPPAZOYTE-FQEVSTJZSA-N
MW565.71 g/mol
LogP5.78
Rot. Bonds10

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide (PubChem CID 129226880) has the molecular formula C28H38F3N5O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide
PubChem CID129226880
Molecular FormulaC28H38F3N5O2S
Molecular Weight565.71 g/mol
Exact Mass565.27
IUPAC NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccsc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1
InChIKeyVYIFTPPPAZOYTE-FQEVSTJZSA-N
XLogP5.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
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-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide (CID 129226880) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccsc2C(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-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide?
The InChIKey is VYIFTPPPAZOYTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.78, 10 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-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).