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

C16H19FN6O — CID 128969219

IUPAC4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)cn1
InChIInChI=1S/C16H19FN6O/c1-22-8-12(6-21-22)9-23-10-13(17)3-14(23)7-20-16(24)15-2-11(4-18)5-19-15/h2,5-6,8,13-14,19H,3,7,9-10H2,1H3,(H,20,24)/t13-,14-/m0/s1
InChIKeyAFYMOTZYWKIIJG-KBPBESRZSA-N
MW330.37 g/mol
LogP0.96
Rot. Bonds5

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

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 128969219) 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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID128969219
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)cn1
InChIInChI=1S/C16H19FN6O/c1-22-8-12(6-21-22)9-23-10-13(17)3-14(23)7-20-16(24)15-2-11(4-18)5-19-15/h2,5-6,8,13-14,19H,3,7,9-10H2,1H3,(H,20,24)/t13-,14-/m0/s1
InChIKeyAFYMOTZYWKIIJG-KBPBESRZSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 128969219) is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)cn1.
What is the InChIKey of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is AFYMOTZYWKIIJG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-22-8-12(6-21-22)9-23-10-13(17)3-14(23)7-20-16(24)15-2-11(4-18)5-19-15/h2,5-6,8,13-14,19H,3,7,9-10H2,1H3,(H,20,24)/t13-,14-/m0/s1.
What are the key properties of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128969219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).