[1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid

C31H32FN7O5S — CID 89485192

About [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid

[1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 89485192) has the molecular formula C31H32FN7O5S and a molecular weight of 633.71 g/mol. Its IUPAC name is [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid
• PubChem CID: 89485192
• Molecular Formula: C31H32FN7O5S
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.22
• IUPAC Name: [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid
• SMILES: CC(=O)N1CC(NC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCC(NC(=O)O)CC6)cn5)sc34)c(F)c2)C1
• InChI: InChI=1S/C31H32FN7O5S/c1-18(40)39-16-22(17-39)36-30(41)35-21-3-5-26(23(32)12-21)44-27-6-9-33-25-13-28(45-29(25)27)24-4-2-19(14-34-24)15-38-10-7-20(8-11-38)37-31(42)43/h2-6,9,12-14,20,22,37H,7-8,10-11,15-17H2,1H3,(H,42,43)(H2,35,36,41)
• InChIKey: GAIDIGJTTMPPTB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid?

The IUPAC name of [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid (CID 89485192) is [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid is CC(=O)N1CC(NC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCC(NC(=O)O)CC6)cn5)sc34)c(F)c2)C1.

What is the InChIKey of [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid?

The InChIKey is GAIDIGJTTMPPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O5S/c1-18(40)39-16-22(17-39)36-30(41)35-21-3-5-26(23(32)12-21)44-27-6-9-33-25-13-28(45-29(25)27)24-4-2-19(14-34-24)15-38-10-7-20(8-11-38)37-31(42)43/h2-6,9,12-14,20,22,37H,7-8,10-11,15-17H2,1H3,(H,42,43)(H2,35,36,41).

What are the key properties of [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid?

[1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 633.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 89485192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).