N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide

C19H22FN5O — CID 174038149

IUPACN-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide
SMILESCC[C@@H]1[C@H](NC(=O)c2ccc(-n3cc(C)cn3)c(F)c2)C[C@H](C)N1C#N
InChIInChI=1S/C19H22FN5O/c1-4-17-16(7-13(3)24(17)11-21)23-19(26)14-5-6-18(15(20)8-14)25-10-12(2)9-22-25/h5-6,8-10,13,16-17H,4,7H2,1-3H3,(H,23,26)/t13-,16+,17+/m0/s1
InChIKeyFHVJAGZVXAEFIM-IAOVAPTHSA-N
MW355.42 g/mol
LogP2.77
Rot. Bonds4

About N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide

N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide (PubChem CID 174038149) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide
PubChem CID174038149
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide
SMILESCC[C@@H]1[C@H](NC(=O)c2ccc(-n3cc(C)cn3)c(F)c2)C[C@H](C)N1C#N
InChIInChI=1S/C19H22FN5O/c1-4-17-16(7-13(3)24(17)11-21)23-19(26)14-5-6-18(15(20)8-14)25-10-12(2)9-22-25/h5-6,8-10,13,16-17H,4,7H2,1-3H3,(H,23,26)/t13-,16+,17+/m0/s1
InChIKeyFHVJAGZVXAEFIM-IAOVAPTHSA-N
XLogP2.77
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide (CID 174038149) is N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide is CC[C@@H]1[C@H](NC(=O)c2ccc(-n3cc(C)cn3)c(F)c2)C[C@H](C)N1C#N.
What is the InChIKey of N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide?
The InChIKey is FHVJAGZVXAEFIM-IAOVAPTHSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-4-17-16(7-13(3)24(17)11-21)23-19(26)14-5-6-18(15(20)8-14)25-10-12(2)9-22-25/h5-6,8-10,13,16-17H,4,7H2,1-3H3,(H,23,26)/t13-,16+,17+/m0/s1.
What are the key properties of N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide?
N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide has a molecular weight of 355.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,5S)-1-cyano-2-ethyl-5-methylpyrrolidin-3-yl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 174038149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).