2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid

C23H26F2N2O4 — CID 76795213

About 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid

2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid (PubChem CID 76795213) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid
• PubChem CID: 76795213
• Molecular Formula: C23H26F2N2O4
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.19
• IUPAC Name: 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NC1c2cccnc2C(CC(=O)O)CCC1c1cccc(F)c1F
• InChI: InChI=1S/C23H26F2N2O4/c1-23(2,3)31-22(30)27-21-15(14-6-4-8-17(24)19(14)25)10-9-13(12-18(28)29)20-16(21)7-5-11-26-20/h4-8,11,13,15,21H,9-10,12H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: BESXAHBLPFVRDU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid?

The IUPAC name of 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid (CID 76795213) is 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid.

What is the SMILES notation for 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid?

The canonical SMILES for 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid is CC(C)(C)OC(=O)NC1c2cccnc2C(CC(=O)O)CCC1c1cccc(F)c1F.

What is the InChIKey of 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid?

The InChIKey is BESXAHBLPFVRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-23(2,3)31-22(30)27-21-15(14-6-4-8-17(24)19(14)25)10-9-13(12-18(28)29)20-16(21)7-5-11-26-20/h4-8,11,13,15,21H,9-10,12H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid?

2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid has a molecular weight of 432.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid is sourced from PubChem (CID 76795213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).