N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H20F7N5O3 — CID 87199145

About N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87199145) has the molecular formula C26H20F7N5O3 and a molecular weight of 583.46 g/mol. Its IUPAC name is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87199145
• Molecular Formula: C26H20F7N5O3
• Molecular Weight: 583.46 g/mol
• Exact Mass: 583.15
• IUPAC Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCC2)nc1)c1cc2nc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H19F4N5O.C2HF3O2/c25-16-4-2-15(3-5-16)14-33-19-7-8-21(24(26,27)28)31-18(19)12-20(33)23(34)30-17-6-9-22(29-13-17)32-10-1-11-32;3-2(4,5)1(6)7/h2-9,12-13H,1,10-11,14H2,(H,30,34);(H,6,7)
• InChIKey: FBLNYOYGHHUQNC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87199145) is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCC2)nc1)c1cc2nc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FBLNYOYGHHUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O.C2HF3O2/c25-16-4-2-15(3-5-16)14-33-19-7-8-21(24(26,27)28)31-18(19)12-20(33)23(34)30-17-6-9-22(29-13-17)32-10-1-11-32;3-2(4,5)1(6)7/h2-9,12-13H,1,10-11,14H2,(H,30,34);(H,6,7).

What are the key properties of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87199145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).