ethyl 1-[(7R)-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]piperidine-4-carboxylate

C39H39ClF2N6O4 — CID 177214463

About ethyl 1-[(7R)-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]piperidine-4-carboxylate

ethyl 1-[(7R)-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]piperidine-4-carboxylate (PubChem CID 177214463) has the molecular formula C39H39ClF2N6O4 and a molecular weight of 729.23 g/mol. Its IUPAC name is ethyl 1-[(7R)-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]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(7R)-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]piperidine-4-carboxylate
• PubChem CID: 177214463
• Molecular Formula: C39H39ClF2N6O4
• Molecular Weight: 729.23 g/mol
• Exact Mass: 728.27
• IUPAC Name: ethyl 1-[(7R)-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]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nc(C(F)F)cc7cnn(C)c(=O)c67)c5C)c4Cl)nc(OC)c32)CC1
• InChI: InChI=1S/C39H39ClF2N6O4/c1-5-52-39(50)22-14-16-48(17-15-22)31-13-12-23-18-29(46-37(51-4)32(23)31)27-10-6-9-26(34(27)40)25-8-7-11-28(21(25)2)44-36-33-24(19-30(45-36)35(41)42)20-43-47(3)38(33)49/h6-11,18-20,22,31,35H,5,12-17H2,1-4H3,(H,44,45)/t31-/m1/s1
• InChIKey: HTEZELRZSTYVTC-WJOKGBTCSA-N
• XLogP: 7.97
• 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	729.23
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7R)-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]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(7R)-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]piperidine-4-carboxylate (CID 177214463) is ethyl 1-[(7R)-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]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(7R)-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]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(7R)-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]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H]2CCc3cc(-c4cccc(-c5cccc(Nc6nc(C(F)F)cc7cnn(C)c(=O)c67)c5C)c4Cl)nc(OC)c32)CC1.

What is the InChIKey of ethyl 1-[(7R)-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]piperidine-4-carboxylate?

The InChIKey is HTEZELRZSTYVTC-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H39ClF2N6O4/c1-5-52-39(50)22-14-16-48(17-15-22)31-13-12-23-18-29(46-37(51-4)32(23)31)27-10-6-9-26(34(27)40)25-8-7-11-28(21(25)2)44-36-33-24(19-30(45-36)35(41)42)20-43-47(3)38(33)49/h6-11,18-20,22,31,35H,5,12-17H2,1-4H3,(H,44,45)/t31-/m1/s1.

What are the key properties of ethyl 1-[(7R)-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]piperidine-4-carboxylate?

ethyl 1-[(7R)-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]piperidine-4-carboxylate has a molecular weight of 729.23 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7R)-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]piperidine-4-carboxylate is sourced from PubChem (CID 177214463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).