(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide

C17H18N4O — CID 172675537

IUPAC(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ccn(Cc3ccccc3)c2)C1
InChIInChI=1S/C17H18N4O/c18-13-21-8-6-15(11-21)17(22)19-16-7-9-20(12-16)10-14-4-2-1-3-5-14/h1-5,7,9,12,15H,6,8,10-11H2,(H,19,22)/t15-/m0/s1
InChIKeyLFNRANSLCDWMQH-HNNXBMFYSA-N
MW294.36 g/mol
LogP2.28
Rot. Bonds4

About (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide

(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide (PubChem CID 172675537) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide
PubChem CID172675537
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ccn(Cc3ccccc3)c2)C1
InChIInChI=1S/C17H18N4O/c18-13-21-8-6-15(11-21)17(22)19-16-7-9-20(12-16)10-14-4-2-1-3-5-14/h1-5,7,9,12,15H,6,8,10-11H2,(H,19,22)/t15-/m0/s1
InChIKeyLFNRANSLCDWMQH-HNNXBMFYSA-N
XLogP2.28
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
N-(1,3-benzodioxol-5-yl)-1-[(1-benzylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 167806403
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
CID 158976642
1-benzyl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide
CID 136545193
N-(4-benzylphenyl)-1-(2-cyanobenzoyl)piperidine-4-carboxamide
CID 70644256
(3R)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490525
1-benzyl-N-(6-cyanopyridazin-3-yl)piperidine-4-carboxamide
CID 174579240
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide (CID 172675537) is (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide is N#CN1CC[C@H](C(=O)Nc2ccn(Cc3ccccc3)c2)C1.
What is the InChIKey of (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide?
The InChIKey is LFNRANSLCDWMQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-13-21-8-6-15(11-21)17(22)19-16-7-9-20(12-16)10-14-4-2-1-3-5-14/h1-5,7,9,12,15H,6,8,10-11H2,(H,19,22)/t15-/m0/s1.
What are the key properties of (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide?
(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide is sourced from PubChem (CID 172675537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).