3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane

C37H36Cl2F2N6O5 — CID 177214430

About 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane

3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane (PubChem CID 177214430) has the molecular formula C37H36Cl2F2N6O5 and a molecular weight of 753.63 g/mol. Its IUPAC name is 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane
• PubChem CID: 177214430
• Molecular Formula: C37H36Cl2F2N6O5
• Molecular Weight: 753.63 g/mol
• Exact Mass: 752.21
• IUPAC Name: 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane
• SMILES: CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)ccc1CN1CC2C(C1)C2C(=O)O
• InChI: InChI=1S/C35H30Cl2F2N6O5.C2H6/c1-43-25-12-24(30(38)39)41-31(27(25)33(46)44(2)35(43)49)40-23-9-5-7-18(29(23)37)17-6-4-8-19(28(17)36)22-11-10-16(32(42-22)50-3)13-45-14-20-21(15-45)26(20)34(47)48;1-2/h4-12,20-21,26,30H,13-15H2,1-3H3,(H,40,41)(H,47,48);1-2H3
• InChIKey: JKELAUKACGUEIL-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.63
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane?

The IUPAC name of 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane (CID 177214430) is 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane.

What is the SMILES notation for 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane?

The canonical SMILES for 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane is CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)ccc1CN1CC2C(C1)C2C(=O)O.

What is the InChIKey of 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane?

The InChIKey is JKELAUKACGUEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2F2N6O5.C2H6/c1-43-25-12-24(30(38)39)41-31(27(25)33(46)44(2)35(43)49)40-23-9-5-7-18(29(23)37)17-6-4-8-19(28(17)36)22-11-10-16(32(42-22)50-3)13-45-14-20-21(15-45)26(20)34(47)48;1-2/h4-12,20-21,26,30H,13-15H2,1-3H3,(H,40,41)(H,47,48);1-2H3.

What are the key properties of 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane?

3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane has a molecular weight of 753.63 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane is sourced from PubChem (CID 177214430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).