5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N7O4 — CID 175910388

IUPAC5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@H]3CN[C@H](Cn4cccn4)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O2.C2HF3O2/c22-10-13-2-5-17(14-3-4-14)18(8-13)20-26-27-21(30-20)19(29)25-15-9-16(23-11-15)12-28-7-1-6-24-28;3-2(4,5)1(6)7/h1-2,5-8,14-16,23H,3-4,9,11-12H2,(H,25,29);(H,6,7)/t15-,16+;/m1./s1
InChIKeyCLVVTWZZIFXJDJ-RCPFAERMSA-N
MW517.47 g/mol
LogP2.48
Rot. Bonds6

About 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175910388) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175910388
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@H]3CN[C@H](Cn4cccn4)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O2.C2HF3O2/c22-10-13-2-5-17(14-3-4-14)18(8-13)20-26-27-21(30-20)19(29)25-15-9-16(23-11-15)12-28-7-1-6-24-28;3-2(4,5)1(6)7/h1-2,5-8,14-16,23H,3-4,9,11-12H2,(H,25,29);(H,6,7)/t15-,16+;/m1./s1
InChIKeyCLVVTWZZIFXJDJ-RCPFAERMSA-N
XLogP2.48
TPSA158.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175910388) is 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@H]3CN[C@H](Cn4cccn4)C3)o2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CLVVTWZZIFXJDJ-RCPFAERMSA-N. The full InChI is InChI=1S/C21H21N7O2.C2HF3O2/c22-10-13-2-5-17(14-3-4-14)18(8-13)20-26-27-21(30-20)19(29)25-15-9-16(23-11-15)12-28-7-1-6-24-28;3-2(4,5)1(6)7/h1-2,5-8,14-16,23H,3-4,9,11-12H2,(H,25,29);(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175910388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).