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

C29H36F3N5O4 — CID 129204911

IUPACN-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCNC(=O)C1COC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)23-11-4-3-10-22(23)25-15-24(36-37(25)21-8-1-2-9-21)28(40)35-20(14-26(38)34-19-6-5-7-19)12-13-33-27(39)18-16-41-17-18/h3-4,10-11,15,18-21H,1-2,5-9,12-14,16-17H2,(H,33,39)(H,34,38)(H,35,40)/t20-/m0/s1
InChIKeyBOUOJHCTTULLPZ-FQEVSTJZSA-N
MW575.63 g/mol
LogP3.99
Rot. Bonds11

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

N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129204911) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129204911
Molecular FormulaC29H36F3N5O4
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(C[C@H](CCNC(=O)C1COC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)23-11-4-3-10-22(23)25-15-24(36-37(25)21-8-1-2-9-21)28(40)35-20(14-26(38)34-19-6-5-7-19)12-13-33-27(39)18-16-41-17-18/h3-4,10-11,15,18-21H,1-2,5-9,12-14,16-17H2,(H,33,39)(H,34,38)(H,35,40)/t20-/m0/s1
InChIKeyBOUOJHCTTULLPZ-FQEVSTJZSA-N
XLogP3.99
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129204911) is N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(C[C@H](CCNC(=O)C1COC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is BOUOJHCTTULLPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c30-29(31,32)23-11-4-3-10-22(23)25-15-24(36-37(25)21-8-1-2-9-21)28(40)35-20(14-26(38)34-19-6-5-7-19)12-13-33-27(39)18-16-41-17-18/h3-4,10-11,15,18-21H,1-2,5-9,12-14,16-17H2,(H,33,39)(H,34,38)(H,35,40)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-(oxetane-3-carbonylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).