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

C39H37ClF2N6O4 — CID 177214357

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

ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 177214357) has the molecular formula C39H37ClF2N6O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 177214357
• Molecular Formula: C39H37ClF2N6O4
• Molecular Weight: 727.21 g/mol
• Exact Mass: 726.25
• IUPAC Name: ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCOC(=O)C1C2CN(C3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8cnn(C)c(=O)c78)c6C)c5Cl)nc(OC)c43)CC21
• InChI: InChI=1S/C39H37ClF2N6O4/c1-5-52-39(50)33-25-17-48(18-26(25)33)30-13-12-20-14-28(46-37(51-4)31(20)30)24-10-6-9-23(34(24)40)22-8-7-11-27(19(22)2)44-36-32-21(15-29(45-36)35(41)42)16-43-47(3)38(32)49/h6-11,14-16,25-26,30,33,35H,5,12-13,17-18H2,1-4H3,(H,44,45)
• InChIKey: LZCCKDYTLDDQCO-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.21
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 177214357) is ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

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

The canonical SMILES for ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CN(C3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8cnn(C)c(=O)c78)c6C)c5Cl)nc(OC)c43)CC21.

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

The InChIKey is LZCCKDYTLDDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF2N6O4/c1-5-52-39(50)33-25-17-48(18-26(25)33)30-13-12-20-14-28(46-37(51-4)31(20)30)24-10-6-9-23(34(24)40)22-8-7-11-27(19(22)2)44-36-32-21(15-29(45-36)35(41)42)16-43-47(3)38(32)49/h6-11,14-16,25-26,30,33,35H,5,12-13,17-18H2,1-4H3,(H,44,45).

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

ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 727.21 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 177214357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).