N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide

C22H22F3N7O3 — CID 175680227

IUPACN-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)C2NN=C(c3cc(OC(F)(F)F)ccc3C3CC3)O2)C[C@H]1Cn1cccn1
InChIInChI=1S/C22H22F3N7O3/c23-22(24,25)35-16-4-5-17(13-2-3-13)18(9-16)20-29-30-21(34-20)19(33)28-14-8-15(31(10-14)12-26)11-32-7-1-6-27-32/h1,4-7,9,13-15,21,30H,2-3,8,10-11H2,(H,28,33)/t14-,15+,21?/m1/s1
InChIKeyZFPCPNQDPHFOEN-OIYBAANXSA-N
MW489.46 g/mol
LogP2.01
Rot. Bonds7

About N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide (PubChem CID 175680227) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
PubChem CID175680227
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC NameN-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)C2NN=C(c3cc(OC(F)(F)F)ccc3C3CC3)O2)C[C@H]1Cn1cccn1
InChIInChI=1S/C22H22F3N7O3/c23-22(24,25)35-16-4-5-17(13-2-3-13)18(9-16)20-29-30-21(34-20)19(33)28-14-8-15(31(10-14)12-26)11-32-7-1-6-27-32/h1,4-7,9,13-15,21,30H,2-3,8,10-11H2,(H,28,33)/t14-,15+,21?/m1/s1
InChIKeyZFPCPNQDPHFOEN-OIYBAANXSA-N
XLogP2.01
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide (CID 175680227) is N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide is N#CN1C[C@H](NC(=O)C2NN=C(c3cc(OC(F)(F)F)ccc3C3CC3)O2)C[C@H]1Cn1cccn1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is ZFPCPNQDPHFOEN-OIYBAANXSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c23-22(24,25)35-16-4-5-17(13-2-3-13)18(9-16)20-29-30-21(34-20)19(33)28-14-8-15(31(10-14)12-26)11-32-7-1-6-27-32/h1,4-7,9,13-15,21,30H,2-3,8,10-11H2,(H,28,33)/t14-,15+,21?/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 175680227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).