3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C36H30Cl2F2N6O4 — CID 177214466

About 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 177214466) has the molecular formula C36H30Cl2F2N6O4 and a molecular weight of 719.58 g/mol. Its IUPAC name is 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 177214466
• Molecular Formula: C36H30Cl2F2N6O4
• Molecular Weight: 719.58 g/mol
• Exact Mass: 718.17
• IUPAC Name: 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N1CC3C(C1)C3C(=O)O)CC2
• InChI: InChI=1S/C36H30Cl2F2N6O4/c1-45-35(47)28-17(13-41-45)12-25(32(39)40)43-33(28)42-23-8-4-6-19(31(23)38)18-5-3-7-20(30(18)37)24-11-16-9-10-26(27(16)34(44-24)50-2)46-14-21-22(15-46)29(21)36(48)49/h3-8,11-13,21-22,26,29,32H,9-10,14-15H2,1-2H3,(H,42,43)(H,48,49)
• InChIKey: JROQSQOKEQESPX-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.58
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 177214466) is 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N1CC3C(C1)C3C(=O)O)CC2.

What is the InChIKey of 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is JROQSQOKEQESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2F2N6O4/c1-45-35(47)28-17(13-41-45)12-25(32(39)40)43-33(28)42-23-8-4-6-19(31(23)38)18-5-3-7-20(30(18)37)24-11-16-9-10-26(27(16)34(44-24)50-2)46-14-21-22(15-46)29(21)36(48)49/h3-8,11-13,21-22,26,29,32H,9-10,14-15H2,1-2H3,(H,42,43)(H,48,49).

What are the key properties of 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 719.58 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 177214466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).