N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide

C17H18FN5O — CID 122590872

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide
SMILESCCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIInChI=1S/C17H18FN5O/c1-2-23-9-13(8-20-23)12-3-4-15(16(18)7-12)17(24)21-14-5-6-22(10-14)11-19/h3-4,7-9,14H,2,5-6,10H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyPZUXVMXBCUMLGE-CQSZACIVSA-N
MW327.36 g/mol
LogP1.99
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide (PubChem CID 122590872) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide
PubChem CID122590872
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide
SMILESCCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIInChI=1S/C17H18FN5O/c1-2-23-9-13(8-20-23)12-3-4-15(16(18)7-12)17(24)21-14-5-6-22(10-14)11-19/h3-4,7-9,14H,2,5-6,10H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyPZUXVMXBCUMLGE-CQSZACIVSA-N
XLogP1.99
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide 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 N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide (CID 122590872) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide is CCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide?
The InChIKey is PZUXVMXBCUMLGE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-2-23-9-13(8-20-23)12-3-4-15(16(18)7-12)17(24)21-14-5-6-22(10-14)11-19/h3-4,7-9,14H,2,5-6,10H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(1-ethylpyrazol-4-yl)-2-fluorobenzamide has a molecular weight of 327.36 g/mol, XLogP of 1.99, 4 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-(1-ethylpyrazol-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 122590872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).