N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide

C25H22F3N5O3 — CID 66908002

About N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide

N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 66908002) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
• PubChem CID: 66908002
• Molecular Formula: C25H22F3N5O3
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
• SMILES: COc1cccc(Cn2c(C(=O)Nc3ccc(N4CC(O)C4)nc3)cc3nc(C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C25H22F3N5O3/c1-36-18-4-2-3-15(9-18)12-33-20-6-7-22(25(26,27)28)31-19(20)10-21(33)24(35)30-16-5-8-23(29-11-16)32-13-17(34)14-32/h2-11,17,34H,12-14H2,1H3,(H,30,35)
• InChIKey: OTFDOEUQHXUKDE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?

The IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide (CID 66908002) is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide is COc1cccc(Cn2c(C(=O)Nc3ccc(N4CC(O)C4)nc3)cc3nc(C(F)(F)F)ccc32)c1.

What is the InChIKey of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?

The InChIKey is OTFDOEUQHXUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-36-18-4-2-3-15(9-18)12-33-20-6-7-22(25(26,27)28)31-19(20)10-21(33)24(35)30-16-5-8-23(29-11-16)32-13-17(34)14-32/h2-11,17,34H,12-14H2,1H3,(H,30,35).

What are the key properties of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?

N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 66908002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).