methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate

C29H29F3N2O3 — CID 141428872

About methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate

methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate (PubChem CID 141428872) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate
• PubChem CID: 141428872
• Molecular Formula: C29H29F3N2O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)c[nH]c2C2CC2)C3)c(F)c1
• InChI: InChI=1S/C29H29F3N2O3/c1-36-29(35)17-7-10-26(25(32)11-17)34-18-8-9-19(34)13-20(12-18)37-15-22-21(14-33-28(22)16-5-6-16)27-23(30)3-2-4-24(27)31/h2-4,7,10-11,14,16,18-20,33H,5-6,8-9,12-13,15H2,1H3
• InChIKey: FEELYFUAMAFSDP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate?

The IUPAC name of methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate (CID 141428872) is methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate is COC(=O)c1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)c[nH]c2C2CC2)C3)c(F)c1.

What is the InChIKey of methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate?

The InChIKey is FEELYFUAMAFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-36-29(35)17-7-10-26(25(32)11-17)34-18-8-9-19(34)13-20(12-18)37-15-22-21(14-33-28(22)16-5-6-16)27-23(30)3-2-4-24(27)31/h2-4,7,10-11,14,16,18-20,33H,5-6,8-9,12-13,15H2,1H3.

What are the key properties of methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate?

methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate has a molecular weight of 510.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[2-cyclopropyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorobenzoate is sourced from PubChem (CID 141428872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).