5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide

C15H15FN6O — CID 128965004

IUPAC5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESN#Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)c[nH]1
InChIInChI=1S/C15H15FN6O/c16-11-5-13(22(9-11)14-2-1-3-20-21-14)8-19-15(23)10-4-12(6-17)18-7-10/h1-4,7,11,13,18H,5,8-9H2,(H,19,23)/t11-,13-/m0/s1
InChIKeyVKJRKTVGISCYPH-AAEUAGOBSA-N
MW314.32 g/mol
LogP1.02
Rot. Bonds4

About 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide

5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 128965004) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide
PubChem CID128965004
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESN#Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)c[nH]1
InChIInChI=1S/C15H15FN6O/c16-11-5-13(22(9-11)14-2-1-3-20-21-14)8-19-15(23)10-4-12(6-17)18-7-10/h1-4,7,11,13,18H,5,8-9H2,(H,19,23)/t11-,13-/m0/s1
InChIKeyVKJRKTVGISCYPH-AAEUAGOBSA-N
XLogP1.02
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole-4-carboxamide, 5-cyano-N-methyl-1-(2-pyridinyl)-
CID 175784
1H-Pyrazole-4-carboxamide, 5-cyano-N-cyclopropyl-1-(2-pyridinyl)-
CID 175786
(1-Ethyl-2,5-dimethylpyrrol-3-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 53609907
[6-(Cyclopropylamino)-3-pyridinyl]-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 56779570
N-{1-[6-(2-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-yl}-1H-pyrrole-2-carboxamide
CID 71794383
N-[(2-methylpyrazol-3-yl)methyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 71998211
N-{1-[3-(4-Fluorophenyl)-1H-pyrazol-5-YL]pyrrolidin-3-YL}pyridine-4-carboxamide
CID 91888073
N-{1-[3-(4-Fluorophenyl)-1H-pyrazol-5-YL]pyrrolidin-3-YL}pyridine-3-carboxamide
CID 91904913
N-{4-[(Dimethylamino)methyl]-1-(pyridin-2-YL)pyrrolidin-3-YL}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
CID 91911092
4-[3-(2-pyrazol-1-ylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 178296713
4-cyano-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 129619161
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 137976478

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide (CID 128965004) is 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide is N#Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)c[nH]1.
What is the InChIKey of 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is VKJRKTVGISCYPH-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H15FN6O/c16-11-5-13(22(9-11)14-2-1-3-20-21-14)8-19-15(23)10-4-12(6-17)18-7-10/h1-4,7,11,13,18H,5,8-9H2,(H,19,23)/t11-,13-/m0/s1.
What are the key properties of 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide?
5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 128965004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).