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

C20H19FN6O — CID 139527190

IUPAC2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H19FN6O/c1-26(19-16-4-7-23-18(16)24-12-25-19)15-5-8-27(9-6-15)20(28)13-2-3-14(11-22)17(21)10-13/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,23,24,25)
InChIKeyQKUUICROMRVAFQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.71
Rot. Bonds3

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

2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 139527190) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
PubChem CID139527190
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H19FN6O/c1-26(19-16-4-7-23-18(16)24-12-25-19)15-5-8-27(9-6-15)20(28)13-2-3-14(11-22)17(21)10-13/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,23,24,25)
InChIKeyQKUUICROMRVAFQ-UHFFFAOYSA-N
XLogP2.71
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 139526843
2,6-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526846
2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526845
4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
CID 163884996
3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527052
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139511195
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
2-(diethylamino)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 155665697
4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 118911562

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (CID 139527190) is 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is QKUUICROMRVAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-26(19-16-4-7-23-18(16)24-12-25-19)15-5-8-27(9-6-15)20(28)13-2-3-14(11-22)17(21)10-13/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,23,24,25).
What are the key properties of 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?
2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 378.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 139527190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).