methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C29H30ClF2N3O4 — CID 141428740

About methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 141428740) has the molecular formula C29H30ClF2N3O4 and a molecular weight of 558.03 g/mol. Its IUPAC name is methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• PubChem CID: 141428740
• Molecular Formula: C29H30ClF2N3O4
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.19
• IUPAC Name: methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)c[nH]c2C2CC2)C3)cc1Cl
• InChI: InChI=1S/C29H30ClF2N3O4/c1-37-28(36)22-14-33-26(12-24(22)30)35-17-8-9-18(35)11-19(10-17)38-15-23-21(13-34-27(23)16-6-7-16)20-4-2-3-5-25(20)39-29(31)32/h2-5,12-14,16-19,29,34H,6-11,15H2,1H3
• InChIKey: ICNQHPBQVUYZNG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 141428740) is methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)c[nH]c2C2CC2)C3)cc1Cl.

What is the InChIKey of methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The InChIKey is ICNQHPBQVUYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3O4/c1-37-28(36)22-14-33-26(12-24(22)30)35-17-8-9-18(35)11-19(10-17)38-15-23-21(13-34-27(23)16-6-7-16)20-4-2-3-5-25(20)39-29(31)32/h2-5,12-14,16-19,29,34H,6-11,15H2,1H3.

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

methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 558.03 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-6-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 141428740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).