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

C28H23F3N4O2 — CID 122653457

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

N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122653457) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• PubChem CID: 122653457
• Molecular Formula: C28H23F3N4O2
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• SMILES: O=C(NC[C@H](O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
• InChI: InChI=1S/C28H23F3N4O2/c29-22-12-18(13-23(30)27(22)31)11-17-6-9-33-26(14-17)35-10-7-20-21(4-1-5-24(20)35)28(37)34-16-25(36)19-3-2-8-32-15-19/h1-6,8-9,12-15,25,36H,7,10-11,16H2,(H,34,37)/t25-/m0/s1
• InChIKey: DVTCXDODJXXURJ-VWLOTQADSA-N
• XLogP: 4.64
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.64
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 N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The IUPAC name of N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 122653457) is N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

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

The canonical SMILES for N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is O=C(NC[C@H](O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1.

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

The InChIKey is DVTCXDODJXXURJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c29-22-12-18(13-23(30)27(22)31)11-17-6-9-33-26(14-17)35-10-7-20-21(4-1-5-24(20)35)28(37)34-16-25(36)19-3-2-8-32-15-19/h1-6,8-9,12-15,25,36H,7,10-11,16H2,(H,34,37)/t25-/m0/s1.

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

N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).