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

C17H21FN6O — CID 128975036

IUPAC4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C17H21FN6O/c1-22(17(25)16-3-12(5-19)6-20-16)11-15-4-14(18)10-24(15)9-13-7-21-23(2)8-13/h3,6-8,14-15,20H,4,9-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyDPFBDNXTZCYLSZ-GJZGRUSLSA-N
MW344.39 g/mol
LogP1.30
Rot. Bonds5

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

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 128975036) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-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]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID128975036
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C17H21FN6O/c1-22(17(25)16-3-12(5-19)6-20-16)11-15-4-14(18)10-24(15)9-13-7-21-23(2)8-13/h3,6-8,14-15,20H,4,9-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyDPFBDNXTZCYLSZ-GJZGRUSLSA-N
XLogP1.30
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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
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
(4-chloro-1H-pyrrol-2-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53577468
[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 53577481
(1-Methylpyrrol-2-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53577819
2-Methyl-6-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 53610356

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]-N-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]-N-methyl-1H-pyrrole-2-carboxamide (CID 128975036) is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-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]-N-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]-N-methyl-1H-pyrrole-2-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is DPFBDNXTZCYLSZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-22(17(25)16-3-12(5-19)6-20-16)11-15-4-14(18)10-24(15)9-13-7-21-23(2)8-13/h3,6-8,14-15,20H,4,9-11H2,1-2H3/t14-,15-/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]-N-methyl-1H-pyrrole-2-carboxamide?
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 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]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128975036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).