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

C25H22F3N5O2 — CID 66907743

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

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66907743) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 66907743
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: COc1cccc(Cn2c(C(=O)Nc3ccc(N4CCC4)nc3)cc3cc(C(F)(F)F)cnc32)c1
• InChI: InChI=1S/C25H22F3N5O2/c1-35-20-5-2-4-16(10-20)15-33-21(12-17-11-18(25(26,27)28)13-30-23(17)33)24(34)31-19-6-7-22(29-14-19)32-8-3-9-32/h2,4-7,10-14H,3,8-9,15H2,1H3,(H,31,34)
• InChIKey: SYXPIKYCHJATIX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	4.97
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-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 66907743) is N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is COc1cccc(Cn2c(C(=O)Nc3ccc(N4CCC4)nc3)cc3cc(C(F)(F)F)cnc32)c1.

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

The InChIKey is SYXPIKYCHJATIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-35-20-5-2-4-16(10-20)15-33-21(12-17-11-18(25(26,27)28)13-30-23(17)33)24(34)31-19-6-7-22(29-14-19)32-8-3-9-32/h2,4-7,10-14H,3,8-9,15H2,1H3,(H,31,34).

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

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 4.97, 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-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 66907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).