ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

C34H33ClFN5O5 — CID 167337969

About ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (PubChem CID 167337969) has the molecular formula C34H33ClFN5O5 and a molecular weight of 646.12 g/mol. Its IUPAC name is ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
• PubChem CID: 167337969
• Molecular Formula: C34H33ClFN5O5
• Molecular Weight: 646.12 g/mol
• Exact Mass: 645.22
• IUPAC Name: ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
• SMILES: CCOC(=O)C1CN([C@@H]2CCc3cc(-c4ccc(F)c(-c5cccc(NC(=O)c6ccnn(C)c6=O)c5C)c4Cl)nc(OC)c32)C1
• InChI: InChI=1S/C34H33ClFN5O5/c1-5-46-34(44)20-16-41(17-20)27-12-9-19-15-26(39-32(45-4)28(19)27)22-10-11-24(36)29(30(22)35)21-7-6-8-25(18(21)2)38-31(42)23-13-14-37-40(3)33(23)43/h6-8,10-11,13-15,20,27H,5,9,12,16-17H2,1-4H3,(H,38,42)/t27-/m1/s1
• InChIKey: HVWQIFHRFVMFNE-HHHXNRCGSA-N
• XLogP: 5.35
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The IUPAC name of ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (CID 167337969) is ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is CCOC(=O)C1CN([C@@H]2CCc3cc(-c4ccc(F)c(-c5cccc(NC(=O)c6ccnn(C)c6=O)c5C)c4Cl)nc(OC)c32)C1.

What is the InChIKey of ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The InChIKey is HVWQIFHRFVMFNE-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33ClFN5O5/c1-5-46-34(44)20-16-41(17-20)27-12-9-19-15-26(39-32(45-4)28(19)27)22-10-11-24(36)29(30(22)35)21-7-6-8-25(18(21)2)38-31(42)23-13-14-37-40(3)33(23)43/h6-8,10-11,13-15,20,27H,5,9,12,16-17H2,1-4H3,(H,38,42)/t27-/m1/s1.

What are the key properties of ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate has a molecular weight of 646.12 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167337969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).