6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

C26H26ClF3N4O3 — CID 66647609

About 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (PubChem CID 66647609) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• PubChem CID: 66647609
• Molecular Formula: C26H26ClF3N4O3
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.16
• IUPAC Name: 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
• InChI: InChI=1S/C26H26ClF3N4O3/c27-22-5-1-17(11-21(22)26(28,29)30)16-7-9-33(10-8-16)24(35)15-32-13-19-3-4-20(14-32)34(19)23-6-2-18(12-31-23)25(36)37/h1-2,5-7,11-12,19-20H,3-4,8-10,13-15H2,(H,36,37)
• InChIKey: GVUVUWRTJAHUNE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (CID 66647609) is 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1.

What is the InChIKey of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The InChIKey is GVUVUWRTJAHUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c27-22-5-1-17(11-21(22)26(28,29)30)16-7-9-33(10-8-16)24(35)15-32-13-19-3-4-20(14-32)34(19)23-6-2-18(12-31-23)25(36)37/h1-2,5-7,11-12,19-20H,3-4,8-10,13-15H2,(H,36,37).

What are the key properties of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid has a molecular weight of 534.97 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66647609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).