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

C17H16FN5O — CID 122590548

IUPACN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
SMILESCc1nccc(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H16FN5O/c1-11-20-6-4-16(21-11)12-2-3-14(15(18)8-12)17(24)22-13-5-7-23(9-13)10-19/h2-4,6,8,13H,5,7,9H2,1H3,(H,22,24)
InChIKeyQMXNMZVWAITDFL-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.88
Rot. Bonds3

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

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide (PubChem CID 122590548) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
PubChem CID122590548
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
SMILESCc1nccc(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H16FN5O/c1-11-20-6-4-16(21-11)12-2-3-14(15(18)8-12)17(24)22-13-5-7-23(9-13)10-19/h2-4,6,8,13H,5,7,9H2,1H3,(H,22,24)
InChIKeyQMXNMZVWAITDFL-UHFFFAOYSA-N
XLogP1.88
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.88
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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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
CID 122590417
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)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
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]-3-(2-ethyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 170247442
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 122590495
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122590863

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide (CID 122590548) is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide is Cc1nccc(-c2ccc(C(=O)NC3CCN(C#N)C3)c(F)c2)n1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide?
The InChIKey is QMXNMZVWAITDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11-20-6-4-16(21-11)12-2-3-14(15(18)8-12)17(24)22-13-5-7-23(9-13)10-19/h2-4,6,8,13H,5,7,9H2,1H3,(H,22,24).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide?
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide has a molecular weight of 325.35 g/mol, XLogP of 1.88, 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-(2-methylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 122590548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).