(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile

C18H15FN4O — CID 95633088

IUPAC(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
SMILESC[C@H](CC(=O)[C@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F
InChIInChI=1S/C18H15FN4O/c1-11(12-5-2-3-6-14(12)19)9-16(24)13(10-20)17-22-15-7-4-8-21-18(15)23-17/h2-8,11,13H,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1
InChIKeyOZZJALQPVNBGEC-YPMHNXCESA-N
MW322.34 g/mol
LogP3.47
Rot. Bonds5

About (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile

(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile (PubChem CID 95633088) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile.

Molecular Properties

Compound Name(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
PubChem CID95633088
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
SMILESC[C@H](CC(=O)[C@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F
InChIInChI=1S/C18H15FN4O/c1-11(12-5-2-3-6-14(12)19)9-16(24)13(10-20)17-22-15-7-4-8-21-18(15)23-17/h2-8,11,13H,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1
InChIKeyOZZJALQPVNBGEC-YPMHNXCESA-N
XLogP3.47
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile?
The IUPAC name of (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile (CID 95633088) is (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile.
What is the SMILES notation for (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile?
The canonical SMILES for (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile is C[C@H](CC(=O)[C@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F.
What is the InChIKey of (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile?
The InChIKey is OZZJALQPVNBGEC-YPMHNXCESA-N. The full InChI is InChI=1S/C18H15FN4O/c1-11(12-5-2-3-6-14(12)19)9-16(24)13(10-20)17-22-15-7-4-8-21-18(15)23-17/h2-8,11,13H,9H2,1H3,(H,21,22,23)/t11-,13+/m1/s1.
What are the key properties of (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile?
(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile has a molecular weight of 322.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile is sourced from PubChem (CID 95633088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).