(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

C17H13F3N6O — CID 130364625

IUPAC(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)14-5-13(2-1-11(14)6-21)26-8-15(23-10-26)24-16(27)12-3-4-25(7-12)9-22/h1-2,5,8,10,12H,3-4,7H2,(H,24,27)/t12-/m0/s1
InChIKeyXZIUGCPTDKRVIN-LBPRGKRZSA-N
MW374.33 g/mol
LogP2.50
Rot. Bonds3

About (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 130364625) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID130364625
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N6O/c18-17(19,20)14-5-13(2-1-11(14)6-21)26-8-15(23-10-26)24-16(27)12-3-4-25(7-12)9-22/h1-2,5,8,10,12H,3-4,7H2,(H,24,27)/t12-/m0/s1
InChIKeyXZIUGCPTDKRVIN-LBPRGKRZSA-N
XLogP2.50
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980842
(3S)-1-cyano-N-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118981155
(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364554
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-2-yl]piperidine-4-carboxamide
CID 162681753
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 161495808
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (CID 130364625) is (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is N#Cc1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1C(F)(F)F.
What is the InChIKey of (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is XZIUGCPTDKRVIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13F3N6O/c18-17(19,20)14-5-13(2-1-11(14)6-21)26-8-15(23-10-26)24-16(27)12-3-4-25(7-12)9-22/h1-2,5,8,10,12H,3-4,7H2,(H,24,27)/t12-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 374.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130364625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).