5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

C29H24F4N4O2 — CID 164609750

About 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 164609750) has the molecular formula C29H24F4N4O2 and a molecular weight of 536.53 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• PubChem CID: 164609750
• Molecular Formula: C29H24F4N4O2
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.18
• IUPAC Name: 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• SMILES: O=C(NCC(O)Cc1cccnc1)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
• InChI: InChI=1S/C29H24F4N4O2/c30-22-3-4-25-21(27(22)29(39)36-16-20(38)11-18-2-1-7-34-15-18)6-9-37(25)26-14-17(5-8-35-26)10-19-12-23(31)28(33)24(32)13-19/h1-5,7-8,12-15,20,38H,6,9-11,16H2,(H,36,39)
• InChIKey: SNYHQLXUKDXNAN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The IUPAC name of 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 164609750) is 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

What is the SMILES notation for 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The canonical SMILES for 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is O=C(NCC(O)Cc1cccnc1)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1.

What is the InChIKey of 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The InChIKey is SNYHQLXUKDXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O2/c30-22-3-4-25-21(27(22)29(39)36-16-20(38)11-18-2-1-7-34-15-18)6-9-37(25)26-14-17(5-8-35-26)10-19-12-23(31)28(33)24(32)13-19/h1-5,7-8,12-15,20,38H,6,9-11,16H2,(H,36,39).

What are the key properties of 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 536.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(2-hydroxy-3-pyridin-3-ylpropyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 164609750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).