ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

C39H38Cl2F2N6O5 — CID 177214434

About ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate

ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (PubChem CID 177214434) has the molecular formula C39H38Cl2F2N6O5 and a molecular weight of 779.67 g/mol. Its IUPAC name is ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
• PubChem CID: 177214434
• Molecular Formula: C39H38Cl2F2N6O5
• Molecular Weight: 779.67 g/mol
• Exact Mass: 778.22
• IUPAC Name: ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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)cc7c6c(=O)n(C)c(=O)n7C)c5Cl)c4Cl)nc(OC)c32)CC1
• InChI: InChI=1S/C39H38Cl2F2N6O5/c1-5-54-38(51)20-14-16-49(17-15-20)28-13-12-21-18-26(46-36(53-4)30(21)28)24-10-6-8-22(32(24)40)23-9-7-11-25(33(23)41)44-35-31-29(19-27(45-35)34(42)43)47(2)39(52)48(3)37(31)50/h6-11,18-20,28,34H,5,12-17H2,1-4H3,(H,44,45)/t28-/m1/s1
• InChIKey: TYUBCIWEPPYSPF-MUUNZHRXSA-N
• XLogP: 7.62
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.67
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate (CID 177214434) is ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]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)cc7c6c(=O)n(C)c(=O)n7C)c5Cl)c4Cl)nc(OC)c32)CC1.

What is the InChIKey of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

The InChIKey is TYUBCIWEPPYSPF-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H38Cl2F2N6O5/c1-5-54-38(51)20-14-16-49(17-15-20)28-13-12-21-18-26(46-36(53-4)30(21)28)24-10-6-8-22(32(24)40)23-9-7-11-25(33(23)41)44-35-31-29(19-27(45-35)34(42)43)47(2)39(52)48(3)37(31)50/h6-11,18-20,28,34H,5,12-17H2,1-4H3,(H,44,45)/t28-/m1/s1.

What are the key properties of ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate?

ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate has a molecular weight of 779.67 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 177214434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).