7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H39ClF2N4O4 — CID 11388184

About 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11388184) has the molecular formula C35H39ClF2N4O4 and a molecular weight of 653.17 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11388184
• Molecular Formula: C35H39ClF2N4O4
• Molecular Weight: 653.17 g/mol
• Exact Mass: 652.26
• IUPAC Name: 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)ccnc1OCCO
• InChI: InChI=1S/C35H39ClF2N4O4/c1-21-24(12-13-40-34(21)46-16-14-43)20-42(26-8-9-26)35(44)31-27(17-25-18-39-19-30(31)41-25)23-6-4-22(5-7-23)3-2-15-45-33-29(38)11-10-28(37)32(33)36/h4-7,10-13,25-26,30,39,41,43H,2-3,8-9,14-20H2,1H3
• InChIKey: MWRQNIVVKLDDJI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11388184) is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)ccnc1OCCO.

What is the InChIKey of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is MWRQNIVVKLDDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF2N4O4/c1-21-24(12-13-40-34(21)46-16-14-43)20-42(26-8-9-26)35(44)31-27(17-25-18-39-19-30(31)41-25)23-6-4-22(5-7-23)3-2-15-45-33-29(38)11-10-28(37)32(33)36/h4-7,10-13,25-26,30,39,41,43H,2-3,8-9,14-20H2,1H3.

What are the key properties of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 653.17 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(2-hydroxyethoxy)-3-methyl-4-pyridinyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11388184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).