4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide

C16H19FN6O — CID 128969275

IUPAC4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C16H19FN6O/c1-22-13(2-3-21-22)10-23-9-12(17)5-14(23)8-20-16(24)15-4-11(6-18)7-19-15/h2-4,7,12,14,19H,5,8-10H2,1H3,(H,20,24)/t12-,14-/m0/s1
InChIKeyWGPXQKDJGPOGND-JSGCOSHPSA-N
MW330.37 g/mol
LogP0.96
Rot. Bonds5

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

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 128969275) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID128969275
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C16H19FN6O/c1-22-13(2-3-21-22)10-23-9-12(17)5-14(23)8-20-16(24)15-4-11(6-18)7-19-15/h2-4,7,12,14,19H,5,8-10H2,1H3,(H,20,24)/t12-,14-/m0/s1
InChIKeyWGPXQKDJGPOGND-JSGCOSHPSA-N
XLogP0.96
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

3-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156500039
US10022354, Example 200
CID 132070229
N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164614760
3-cyano-5-methyl-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164619998
3,5-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164621934
US10343992, Example 151
CID 122590825
US10343992, Example 179
CID 122590853
US10343992, Example 132
CID 122590869
US10343992, Example 106
CID 122590902
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650
US10022354, Example 146
CID 132070200
1,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]pyrazole-3-carboxamide
CID 2738502

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 128969275) is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is Cn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WGPXQKDJGPOGND-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-22-13(2-3-21-22)10-23-9-12(17)5-14(23)8-20-16(24)15-4-11(6-18)7-19-15/h2-4,7,12,14,19H,5,8-10H2,1H3,(H,20,24)/t12-,14-/m0/s1.
What are the key properties of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 330.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128969275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).