N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C30H42F3N5O2 — CID 129226884

IUPACN-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C30H42F3N5O2/c1-20(2)19-37(3)16-15-22(17-28(39)34-21-9-8-10-21)35-29(40)26-18-27(38(36-26)23-11-4-5-12-23)24-13-6-7-14-25(24)30(31,32)33/h6-7,13-14,18,20-23H,4-5,8-12,15-17,19H2,1-3H3,(H,34,39)(H,35,40)/t22-/m0/s1
InChIKeyFUPVZSMPRGEENS-QFIPXVFZSA-N
MW561.69 g/mol
LogP5.82
Rot. Bonds12

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

N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226884) has the molecular formula C30H42F3N5O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129226884
Molecular FormulaC30H42F3N5O2
Molecular Weight561.69 g/mol
Exact Mass561.33
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C30H42F3N5O2/c1-20(2)19-37(3)16-15-22(17-28(39)34-21-9-8-10-21)35-29(40)26-18-27(38(36-26)23-11-4-5-12-23)24-13-6-7-14-25(24)30(31,32)33/h6-7,13-14,18,20-23H,4-5,8-12,15-17,19H2,1-3H3,(H,34,39)(H,35,40)/t22-/m0/s1
InChIKeyFUPVZSMPRGEENS-QFIPXVFZSA-N
XLogP5.82
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226884) is N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CC(C)CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is FUPVZSMPRGEENS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H42F3N5O2/c1-20(2)19-37(3)16-15-22(17-28(39)34-21-9-8-10-21)35-29(40)26-18-27(38(36-26)23-11-4-5-12-23)24-13-6-7-14-25(24)30(31,32)33/h6-7,13-14,18,20-23H,4-5,8-12,15-17,19H2,1-3H3,(H,34,39)(H,35,40)/t22-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).