N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

C16H13F4N5O — CID 122590691

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIInChI=1S/C16H13F4N5O/c17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t10-/m1/s1
InChIKeyIPXOEJLZCIZKQP-SNVBAGLBSA-N
MW367.31 g/mol
LogP2.52
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide (PubChem CID 122590691) has the molecular formula C16H13F4N5O and a molecular weight of 367.31 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
PubChem CID122590691
Molecular FormulaC16H13F4N5O
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIInChI=1S/C16H13F4N5O/c17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t10-/m1/s1
InChIKeyIPXOEJLZCIZKQP-SNVBAGLBSA-N
XLogP2.52
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide (CID 122590691) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide is N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The InChIKey is IPXOEJLZCIZKQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13F4N5O/c17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t10-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide has a molecular weight of 367.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 122590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).