N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

C21H16F3N5O — CID 121411779

About N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 121411779) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 121411779
• Molecular Formula: C21H16F3N5O
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2[nH]c3c(CF)ccnc3c2-c2cccc(C(F)F)n2)ccn1
• InChI: InChI=1S/C21H16F3N5O/c1-11(30)27-16-9-12(5-7-25-16)18-17(14-3-2-4-15(28-14)21(23)24)20-19(29-18)13(10-22)6-8-26-20/h2-9,21,29H,10H2,1H3,(H,25,27,30)
• InChIKey: VDEPSFJATOOQEQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (CID 121411779) is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2[nH]c3c(CF)ccnc3c2-c2cccc(C(F)F)n2)ccn1.

What is the InChIKey of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The InChIKey is VDEPSFJATOOQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-11(30)27-16-9-12(5-7-25-16)18-17(14-3-2-4-15(28-14)21(23)24)20-19(29-18)13(10-22)6-8-26-20/h2-9,21,29H,10H2,1H3,(H,25,27,30).

What are the key properties of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 411.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 121411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).