1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide

C23H26FN3O4 — CID 86602111

IUPAC1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO
InChIInChI=1S/C23H26FN3O4/c24-17-8-6-16(7-9-17)15-27-11-10-18-19(4-3-12-28)22(25-14-20(18)27)23(29)26-31-21-5-1-2-13-30-21/h6-11,14,21,28H,1-5,12-13,15H2,(H,26,29)
InChIKeyHMIIMINOVZJHIC-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.34
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide

1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 86602111) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID86602111
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO
InChIInChI=1S/C23H26FN3O4/c24-17-8-6-16(7-9-17)15-27-11-10-18-19(4-3-12-28)22(25-14-20(18)27)23(29)26-31-21-5-1-2-13-30-21/h6-11,14,21,28H,1-5,12-13,15H2,(H,26,29)
InChIKeyHMIIMINOVZJHIC-UHFFFAOYSA-N
XLogP3.34
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide (CID 86602111) is 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide is O=C(NOC1CCCCO1)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is HMIIMINOVZJHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c24-17-8-6-16(7-9-17)15-27-11-10-18-19(4-3-12-28)22(25-14-20(18)27)23(29)26-31-21-5-1-2-13-30-21/h6-11,14,21,28H,1-5,12-13,15H2,(H,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide?
1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)-N-(oxan-2-yloxy)pyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 86602111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).