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

C25H19F6N5O2 — CID 87199079

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

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 87199079) has the molecular formula C25H19F6N5O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 87199079
• Molecular Formula: C25H19F6N5O2
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCC2)nc1)c1cc2ccc(C(F)(F)F)nc2n1C(OC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H19F6N5O2/c26-24(27,28)19-9-7-16-13-18(22(37)33-17-8-10-20(32-14-17)35-11-4-12-35)36(21(16)34-19)23(38-25(29,30)31)15-5-2-1-3-6-15/h1-3,5-10,13-14,23H,4,11-12H2,(H,33,37)
• InChIKey: KVMUSDQNWVWAQA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 87199079) is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(N2CCC2)nc1)c1cc2ccc(C(F)(F)F)nc2n1C(OC(F)(F)F)c1ccccc1.

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

The InChIKey is KVMUSDQNWVWAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O2/c26-24(27,28)19-9-7-16-13-18(22(37)33-17-8-10-20(32-14-17)35-11-4-12-35)36(21(16)34-19)23(38-25(29,30)31)15-5-2-1-3-6-15/h1-3,5-10,13-14,23H,4,11-12H2,(H,33,37).

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

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 535.45 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 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-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87199079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).