N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide

C17H17FN6O2 — CID 122590424

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H17FN6O2/c1-26-15-4-6-20-17(23-15)22-11-2-3-13(14(18)8-11)16(25)21-12-5-7-24(9-12)10-19/h2-4,6,8,12H,5,7,9H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1
InChIKeyJMXVAEVYAWHKCX-GFCCVEGCSA-N
MW356.36 g/mol
LogP1.65
Rot. Bonds5

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide (PubChem CID 122590424) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
PubChem CID122590424
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIInChI=1S/C17H17FN6O2/c1-26-15-4-6-20-17(23-15)22-11-2-3-13(14(18)8-11)16(25)21-12-5-7-24(9-12)10-19/h2-4,6,8,12H,5,7,9H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1
InChIKeyJMXVAEVYAWHKCX-GFCCVEGCSA-N
XLogP1.65
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide (CID 122590424) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide is COc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The InChIKey is JMXVAEVYAWHKCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-26-15-4-6-20-17(23-15)22-11-2-3-13(14(18)8-11)16(25)21-12-5-7-24(9-12)10-19/h2-4,6,8,12H,5,7,9H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide has a molecular weight of 356.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[(4-methoxypyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 122590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).