1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C25H29F5N8O — CID 129231492

IUPAC1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CCN1C[C@H](F)[C@@H](F)C1)Cc1nn[nH]n1)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C25H29F5N8O/c26-19-13-37(14-20(19)27)10-9-15(11-23-32-35-36-33-23)31-24(39)21-12-22(38(34-21)16-5-1-2-6-16)17-7-3-4-8-18(17)25(28,29)30/h3-4,7-8,12,15-16,19-20H,1-2,5-6,9-11,13-14H2,(H,31,39)(H,32,33,35,36)/t15-,19-,20-/m0/s1
InChIKeyZFEAQYXZHRNGJQ-YSSFQJQWSA-N
MW552.55 g/mol
LogP3.92
Rot. Bonds9

About 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129231492) has the molecular formula C25H29F5N8O and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129231492
Molecular FormulaC25H29F5N8O
Molecular Weight552.55 g/mol
Exact Mass552.24
IUPAC Name1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CCN1C[C@H](F)[C@@H](F)C1)Cc1nn[nH]n1)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C25H29F5N8O/c26-19-13-37(14-20(19)27)10-9-15(11-23-32-35-36-33-23)31-24(39)21-12-22(38(34-21)16-5-1-2-6-16)17-7-3-4-8-18(17)25(28,29)30/h3-4,7-8,12,15-16,19-20H,1-2,5-6,9-11,13-14H2,(H,31,39)(H,32,33,35,36)/t15-,19-,20-/m0/s1
InChIKeyZFEAQYXZHRNGJQ-YSSFQJQWSA-N
XLogP3.92
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129231492) is 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(N[C@@H](CCN1C[C@H](F)[C@@H](F)C1)Cc1nn[nH]n1)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.
What is the InChIKey of 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is ZFEAQYXZHRNGJQ-YSSFQJQWSA-N. The full InChI is InChI=1S/C25H29F5N8O/c26-19-13-37(14-20(19)27)10-9-15(11-23-32-35-36-33-23)31-24(39)21-12-22(38(34-21)16-5-1-2-6-16)17-7-3-4-8-18(17)25(28,29)30/h3-4,7-8,12,15-16,19-20H,1-2,5-6,9-11,13-14H2,(H,31,39)(H,32,33,35,36)/t15-,19-,20-/m0/s1.
What are the key properties of 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(2S)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-1-(2H-tetrazol-5-yl)butan-2-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129231492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).