2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C19H18FN5 — CID 72706344

IUPAC2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4F)c23)C1
InChIInChI=1S/C19H18FN5/c1-12-4-3-7-25(10-12)19-16-15(9-22-18(16)23-11-24-19)14-6-2-5-13(8-21)17(14)20/h2,5-6,9,11-12H,3-4,7,10H2,1H3,(H,22,23,24)/t12-/m0/s1
InChIKeyIGANZPRDUTWWRQ-LBPRGKRZSA-N
MW335.39 g/mol
LogP3.87
Rot. Bonds2

About 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72706344) has the molecular formula C19H18FN5 and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72706344
Molecular FormulaC19H18FN5
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4F)c23)C1
InChIInChI=1S/C19H18FN5/c1-12-4-3-7-25(10-12)19-16-15(9-22-18(16)23-11-24-19)14-6-2-5-13(8-21)17(14)20/h2,5-6,9,11-12H,3-4,7,10H2,1H3,(H,22,23,24)/t12-/m0/s1
InChIKeyIGANZPRDUTWWRQ-LBPRGKRZSA-N
XLogP3.87
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72706344) is 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4F)c23)C1.
What is the InChIKey of 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is IGANZPRDUTWWRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN5/c1-12-4-3-7-25(10-12)19-16-15(9-22-18(16)23-11-24-19)14-6-2-5-13(8-21)17(14)20/h2,5-6,9,11-12H,3-4,7,10H2,1H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72706344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).