4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C23H25F3N4O — CID 144862826

IUPAC4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCCCNCCCn1ccc2nc(OCCC(F)(F)F)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C23H25F3N4O/c1-2-10-28-11-3-12-30-13-8-20-21(30)15-19(18-6-4-17(16-27)5-7-18)22(29-20)31-14-9-23(24,25)26/h4-8,13,15,28H,2-3,9-12,14H2,1H3
InChIKeyLRFRTRIEULXFQO-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.30
Rot. Bonds10

About 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 144862826) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID144862826
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCCCNCCCn1ccc2nc(OCCC(F)(F)F)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C23H25F3N4O/c1-2-10-28-11-3-12-30-13-8-20-21(30)15-19(18-6-4-17(16-27)5-7-18)22(29-20)31-14-9-23(24,25)26/h4-8,13,15,28H,2-3,9-12,14H2,1H3
InChIKeyLRFRTRIEULXFQO-UHFFFAOYSA-N
XLogP5.30
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 144862826) is 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is CCCNCCCn1ccc2nc(OCCC(F)(F)F)c(-c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is LRFRTRIEULXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-2-10-28-11-3-12-30-13-8-20-21(30)15-19(18-6-4-17(16-27)5-7-18)22(29-20)31-14-9-23(24,25)26/h4-8,13,15,28H,2-3,9-12,14H2,1H3.
What are the key properties of 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 430.47 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 144862826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).