(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

C16H15N7O — CID 118980679

IUPAC(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cn(-c3ccc4cn[nH]c4c3)cn2)C1
InChIInChI=1S/C16H15N7O/c17-9-22-4-3-12(7-22)16(24)20-15-8-23(10-18-15)13-2-1-11-6-19-21-14(11)5-13/h1-2,5-6,8,10,12H,3-4,7H2,(H,19,21)(H,20,24)/t12-/m0/s1
InChIKeyJIYXWYLKKGJVNC-LBPRGKRZSA-N
MW321.34 g/mol
LogP1.49
Rot. Bonds3

About (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 118980679) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID118980679
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cn(-c3ccc4cn[nH]c4c3)cn2)C1
InChIInChI=1S/C16H15N7O/c17-9-22-4-3-12(7-22)16(24)20-15-8-23(10-18-15)13-2-1-11-6-19-21-14(11)5-13/h1-2,5-6,8,10,12H,3-4,7H2,(H,19,21)(H,20,24)/t12-/m0/s1
InChIKeyJIYXWYLKKGJVNC-LBPRGKRZSA-N
XLogP1.49
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-imidazol-4-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71709695
1-(7-chloro-1H-indazol-3-yl)-N-(2-(1H-imidazol-5-yl)ethyl)-5-oxopyrrolidine-3-carboxamide
CID 142550469
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24818949
3-(cyclohexylmethyl)-5-(1H-indazol-5-yl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 24985365
(2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-phenyl-2-pyrrolidinecarboxamide
CID 44597165
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 44597166
N-[1-[3-cyano-7-(2-pyrrolidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 70696864
[1-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)indazol-3-yl]-pyrrolidin-1-ylmethanone
CID 134198072
(4S)-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-4-phenylpyrrolidin-2-one
CID 137516341
8-[6-(1-methylindazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409242
3-methyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136273211
N-{5-phenyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl}butanamide
CID 6539552

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (CID 118980679) is (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is N#CN1CC[C@H](C(=O)Nc2cn(-c3ccc4cn[nH]c4c3)cn2)C1.
What is the InChIKey of (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is JIYXWYLKKGJVNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N7O/c17-9-22-4-3-12(7-22)16(24)20-15-8-23(10-18-15)13-2-1-11-6-19-21-14(11)5-13/h1-2,5-6,8,10,12H,3-4,7H2,(H,19,21)(H,20,24)/t12-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).