N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide

C16H16FN5O — CID 122590547

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1
InChIInChI=1S/C16H16FN5O/c1-21-8-12(7-19-21)14-6-11(2-3-15(14)17)16(23)20-13-4-5-22(9-13)10-18/h2-3,6-8,13H,4-5,9H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyJIQQUTLHGNCQEO-CYBMUJFWSA-N
MW313.34 g/mol
LogP1.51
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590547) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590547
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1
InChIInChI=1S/C16H16FN5O/c1-21-8-12(7-19-21)14-6-11(2-3-15(14)17)16(23)20-13-4-5-22(9-13)10-18/h2-3,6-8,13H,4-5,9H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyJIQQUTLHGNCQEO-CYBMUJFWSA-N
XLogP1.51
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.51
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-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide (CID 122590547) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is JIQQUTLHGNCQEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-21-8-12(7-19-21)14-6-11(2-3-15(14)17)16(23)20-13-4-5-22(9-13)10-18/h2-3,6-8,13H,4-5,9H2,1H3,(H,20,23)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 313.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-fluoro-3-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).