1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

C20H22F2N6O2 — CID 156576759

About 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 156576759) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
• PubChem CID: 156576759
• Molecular Formula: C20H22F2N6O2
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.18
• IUPAC Name: 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
• SMILES: COc1cnc2[nH]cc(NC(=O)Nc3cnc(N4CCC(F)(F)CC4)c(C)c3)c2c1
• InChI: InChI=1S/C20H22F2N6O2/c1-12-7-13(9-25-18(12)28-5-3-20(21,22)4-6-28)26-19(29)27-16-11-24-17-15(16)8-14(30-2)10-23-17/h7-11H,3-6H2,1-2H3,(H,23,24)(H2,26,27,29)
• InChIKey: NZMYYEGJHCMALI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?

The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 156576759) is 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?

The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is COc1cnc2[nH]cc(NC(=O)Nc3cnc(N4CCC(F)(F)CC4)c(C)c3)c2c1.

What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?

The InChIKey is NZMYYEGJHCMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-12-7-13(9-25-18(12)28-5-3-20(21,22)4-6-28)26-19(29)27-16-11-24-17-15(16)8-14(30-2)10-23-17/h7-11H,3-6H2,1-2H3,(H,23,24)(H2,26,27,29).

What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?

1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 416.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).