4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C26H23FN4 — CID 121283031

IUPAC4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(CC4(F)CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23FN4/c1-18-2-6-21(7-3-18)25-22(20-8-4-19(15-28)5-9-20)14-24-23(30-25)10-13-31(24)17-26(27)11-12-29-16-26/h2-10,13-14,29H,11-12,16-17H2,1H3
InChIKeyQRHJXGFYYMRUIX-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.25
Rot. Bonds4

About 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 121283031) has the molecular formula C26H23FN4 and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID121283031
Molecular FormulaC26H23FN4
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(CC4(F)CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23FN4/c1-18-2-6-21(7-3-18)25-22(20-8-4-19(15-28)5-9-20)14-24-23(30-25)10-13-31(24)17-26(27)11-12-29-16-26/h2-10,13-14,29H,11-12,16-17H2,1H3
InChIKeyQRHJXGFYYMRUIX-UHFFFAOYSA-N
XLogP5.25
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 121283031) is 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is Cc1ccc(-c2nc3ccn(CC4(F)CCNC4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is QRHJXGFYYMRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4/c1-18-2-6-21(7-3-18)25-22(20-8-4-19(15-28)5-9-20)14-24-23(30-25)10-13-31(24)17-26(27)11-12-29-16-26/h2-10,13-14,29H,11-12,16-17H2,1H3.
What are the key properties of 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 410.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoropyrrolidin-3-yl)methyl]-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 121283031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).