N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide

C19H20FN5O — CID 122590723

IUPACN-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3CN(C#N)C[C@@H]3C3CC3)cc2F)cn1
InChIInChI=1S/C19H20FN5O/c1-24-8-14(7-22-24)15-5-4-13(6-17(15)20)19(26)23-18-10-25(11-21)9-16(18)12-2-3-12/h4-8,12,16,18H,2-3,9-10H2,1H3,(H,23,26)/t16-,18-/m1/s1
InChIKeyHRIUIKNHJQWMEA-SJLPKXTDSA-N
MW353.40 g/mol
LogP2.15
Rot. Bonds4

About N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide

N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590723) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590723
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC NameN-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3CN(C#N)C[C@@H]3C3CC3)cc2F)cn1
InChIInChI=1S/C19H20FN5O/c1-24-8-14(7-22-24)15-5-4-13(6-17(15)20)19(26)23-18-10-25(11-21)9-16(18)12-2-3-12/h4-8,12,16,18H,2-3,9-10H2,1H3,(H,23,26)/t16-,18-/m1/s1
InChIKeyHRIUIKNHJQWMEA-SJLPKXTDSA-N
XLogP2.15
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide (CID 122590723) is N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2ccc(C(=O)N[C@@H]3CN(C#N)C[C@@H]3C3CC3)cc2F)cn1.
What is the InChIKey of N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is HRIUIKNHJQWMEA-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-24-8-14(7-22-24)15-5-4-13(6-17(15)20)19(26)23-18-10-25(11-21)9-16(18)12-2-3-12/h4-8,12,16,18H,2-3,9-10H2,1H3,(H,23,26)/t16-,18-/m1/s1.
What are the key properties of N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 353.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyano-4-cyclopropylpyrrolidin-3-yl]-3-fluoro-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).