N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C25H22F3N5O — CID 66907416

About N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66907416) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 66907416
• Molecular Formula: C25H22F3N5O
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(Cn2c(C(=O)Nc3ccc(N4CCC4)nc3)cc3ccc(C(F)(F)F)nc32)cc1
• InChI: InChI=1S/C25H22F3N5O/c1-16-3-5-17(6-4-16)15-33-20(13-18-7-9-21(25(26,27)28)31-23(18)33)24(34)30-19-8-10-22(29-14-19)32-11-2-12-32/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,34)
• InChIKey: NNYCNUUEBQRZJM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 66907416) is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is Cc1ccc(Cn2c(C(=O)Nc3ccc(N4CCC4)nc3)cc3ccc(C(F)(F)F)nc32)cc1.

What is the InChIKey of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is NNYCNUUEBQRZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-16-3-5-17(6-4-16)15-33-20(13-18-7-9-21(25(26,27)28)31-23(18)33)24(34)30-19-8-10-22(29-14-19)32-11-2-12-32/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,34).

What are the key properties of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 66907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).