1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C30H35F5N6O2S — CID 129226875

IUPAC1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cnc(NC(=O)C[C@H](CCN2CCC(F)(F)CC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)s1
InChIInChI=1S/C30H35F5N6O2S/c1-19-18-36-28(44-19)38-26(42)16-20(10-13-40-14-11-29(31,32)12-15-40)37-27(43)24-17-25(41(39-24)21-6-2-3-7-21)22-8-4-5-9-23(22)30(33,34)35/h4-5,8-9,17-18,20-21H,2-3,6-7,10-16H2,1H3,(H,37,43)(H,36,38,42)/t20-/m0/s1
InChIKeyXIAMOEGAIXSABF-FQEVSTJZSA-N
MW638.71 g/mol
LogP6.70
Rot. Bonds10

About 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226875) has the molecular formula C30H35F5N6O2S and a molecular weight of 638.71 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129226875
Molecular FormulaC30H35F5N6O2S
Molecular Weight638.71 g/mol
Exact Mass638.25
IUPAC Name1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cnc(NC(=O)C[C@H](CCN2CCC(F)(F)CC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)s1
InChIInChI=1S/C30H35F5N6O2S/c1-19-18-36-28(44-19)38-26(42)16-20(10-13-40-14-11-29(31,32)12-15-40)37-27(43)24-17-25(41(39-24)21-6-2-3-7-21)22-8-4-5-9-23(22)30(33,34)35/h4-5,8-9,17-18,20-21H,2-3,6-7,10-16H2,1H3,(H,37,43)(H,36,38,42)/t20-/m0/s1
InChIKeyXIAMOEGAIXSABF-FQEVSTJZSA-N
XLogP6.70
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226875) is 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is Cc1cnc(NC(=O)C[C@H](CCN2CCC(F)(F)CC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)s1.
What is the InChIKey of 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XIAMOEGAIXSABF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35F5N6O2S/c1-19-18-36-28(44-19)38-26(42)16-20(10-13-40-14-11-29(31,32)12-15-40)37-27(43)24-17-25(41(39-24)21-6-2-3-7-21)22-8-4-5-9-23(22)30(33,34)35/h4-5,8-9,17-18,20-21H,2-3,6-7,10-16H2,1H3,(H,37,43)(H,36,38,42)/t20-/m0/s1.
What are the key properties of 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 638.71 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).