1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide

C25H20F4N4O2 — CID 57431501

About 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide

1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide (PubChem CID 57431501) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 57431501
• Molecular Formula: C25H20F4N4O2
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.15
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2ccc(C(F)(F)F)cc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C25H20F4N4O2/c26-18-3-1-2-15(8-18)12-33-21-10-17(25(27,28)29)5-4-16(21)9-22(33)24(35)31-19-6-7-23(30-11-19)32-13-20(34)14-32/h1-11,20,34H,12-14H2,(H,31,35)
• InChIKey: HIKVTPKZWDAQPB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide (CID 57431501) is 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide is O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2ccc(C(F)(F)F)cc2n1Cc1cccc(F)c1.

What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is HIKVTPKZWDAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c26-18-3-1-2-15(8-18)12-33-21-10-17(25(27,28)29)5-4-16(21)9-22(33)24(35)31-19-6-7-23(30-11-19)32-13-20(34)14-32/h1-11,20,34H,12-14H2,(H,31,35).

What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide?

1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 57431501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).