N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide

C17H15F2N5O — CID 122590417

IUPACN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
SMILESCc1ncc(F)c(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H15F2N5O/c1-10-21-7-15(19)16(22-10)11-2-3-13(14(18)6-11)17(25)23-12-4-5-24(8-12)9-20/h2-3,6-7,12H,4-5,8H2,1H3,(H,23,25)
InChIKeyXYKCKEKCKGZVMC-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.02
Rot. Bonds3

About N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide (PubChem CID 122590417) has the molecular formula C17H15F2N5O and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
PubChem CID122590417
Molecular FormulaC17H15F2N5O
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
SMILESCc1ncc(F)c(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H15F2N5O/c1-10-21-7-15(19)16(22-10)11-2-3-13(14(18)6-11)17(25)23-12-4-5-24(8-12)9-20/h2-3,6-7,12H,4-5,8H2,1H3,(H,23,25)
InChIKeyXYKCKEKCKGZVMC-UHFFFAOYSA-N
XLogP2.02
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
CID 122590548
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
CID 122590619
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
CID 122590464
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
CID 122590391
N-(1-cyanopyrrolidin-3-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-4-carboxamide
CID 134363537
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122590863
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 58072874
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(6-cyclobutyloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69372173
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69374180

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide (CID 122590417) is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide is Cc1ncc(F)c(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide?
The InChIKey is XYKCKEKCKGZVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O/c1-10-21-7-15(19)16(22-10)11-2-3-13(14(18)6-11)17(25)23-12-4-5-24(8-12)9-20/h2-3,6-7,12H,4-5,8H2,1H3,(H,23,25).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide?
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide has a molecular weight of 343.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 122590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).