3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

C17H16F2N4O2 — CID 120581524

IUPAC3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCn1cc([C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1
InChIInChI=1S/C17H16F2N4O2/c1-22-6-11(5-21-22)13-8-23(7-12(13)9-24)17(25)16-14(18)2-10(4-20)3-15(16)19/h2-3,5-6,12-13,24H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyINLXYNLHIXBDHF-STQMWFEESA-N
MW346.34 g/mol
LogP1.42
Rot. Bonds3

About 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 120581524) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID120581524
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCn1cc([C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1
InChIInChI=1S/C17H16F2N4O2/c1-22-6-11(5-21-22)13-8-23(7-12(13)9-24)17(25)16-14(18)2-10(4-20)3-15(16)19/h2-3,5-6,12-13,24H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyINLXYNLHIXBDHF-STQMWFEESA-N
XLogP1.42
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 120581524) is 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is Cn1cc([C@@H]2CN(C(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1.
What is the InChIKey of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is INLXYNLHIXBDHF-STQMWFEESA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-22-6-11(5-21-22)13-8-23(7-12(13)9-24)17(25)16-14(18)2-10(4-20)3-15(16)19/h2-3,5-6,12-13,24H,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 346.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 120581524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).