2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile

C18H17FN6 — CID 171589129

IUPAC2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C18H17FN6/c1-24(18-15-4-6-21-17(15)22-11-23-18)14-5-7-25(10-14)13-3-2-12(9-20)16(19)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3,(H,21,22,23)/t14-/m1/s1
InChIKeySWFYTEWCKNFFRQ-CQSZACIVSA-N
MW336.37 g/mol
LogP2.68
Rot. Bonds3

About 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile

2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171589129) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171589129
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C18H17FN6/c1-24(18-15-4-6-21-17(15)22-11-23-18)14-5-7-25(10-14)13-3-2-12(9-20)16(19)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3,(H,21,22,23)/t14-/m1/s1
InChIKeySWFYTEWCKNFFRQ-CQSZACIVSA-N
XLogP2.68
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile 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

2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527190
2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526845
2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526846
(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 139526843
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527052
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
CID 163884996
N-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537045
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 171589129) is 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(c2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is SWFYTEWCKNFFRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17FN6/c1-24(18-15-4-6-21-17(15)22-11-23-18)14-5-7-25(10-14)13-3-2-12(9-20)16(19)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3,(H,21,22,23)/t14-/m1/s1.
What are the key properties of 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 336.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171589129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).