4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C25H21FN4O — CID 121282994

IUPAC4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CNCCO3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN4O/c26-20-7-5-19(6-8-20)25-22(18-3-1-17(14-27)2-4-18)13-24-23(29-25)9-11-30(24)16-21-15-28-10-12-31-21/h1-9,11,13,21,28H,10,12,15-16H2/t21-/m1/s1
InChIKeyLOKJEXGKLOZZND-OAQYLSRUSA-N
MW412.47 g/mol
LogP4.37
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 121282994) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID121282994
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CNCCO3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN4O/c26-20-7-5-19(6-8-20)25-22(18-3-1-17(14-27)2-4-18)13-24-23(29-25)9-11-30(24)16-21-15-28-10-12-31-21/h1-9,11,13,21,28H,10,12,15-16H2/t21-/m1/s1
InChIKeyLOKJEXGKLOZZND-OAQYLSRUSA-N
XLogP4.37
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 121282994) is 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(ccn3C[C@H]3CNCCO3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is LOKJEXGKLOZZND-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21FN4O/c26-20-7-5-19(6-8-20)25-22(18-3-1-17(14-27)2-4-18)13-24-23(29-25)9-11-30(24)16-21-15-28-10-12-31-21/h1-9,11,13,21,28H,10,12,15-16H2/t21-/m1/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 121282994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).