6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

C27H27ClFN3O3 — CID 141428728

About 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (PubChem CID 141428728) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• PubChem CID: 141428728
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4Cl)c[nH]c2C2CC2)C3)nc1
• InChI: InChI=1S/C27H27ClFN3O3/c28-22-2-1-3-23(29)25(22)20-13-31-26(15-4-5-15)21(20)14-35-19-10-17-7-8-18(11-19)32(17)24-9-6-16(12-30-24)27(33)34/h1-3,6,9,12-13,15,17-19,31H,4-5,7-8,10-11,14H2,(H,33,34)
• InChIKey: PEHCETXLSZISCM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (CID 141428728) is 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4Cl)c[nH]c2C2CC2)C3)nc1.

What is the InChIKey of 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The InChIKey is PEHCETXLSZISCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c28-22-2-1-3-23(29)25(22)20-13-31-26(15-4-5-15)21(20)14-35-19-10-17-7-8-18(11-19)32(17)24-9-6-16(12-30-24)27(33)34/h1-3,6,9,12-13,15,17-19,31H,4-5,7-8,10-11,14H2,(H,33,34).

What are the key properties of 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid has a molecular weight of 495.98 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-(2-chloro-6-fluorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141428728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).