5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

C41H42Cl2F2N8O5 — CID 177214763

About 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177214763) has the molecular formula C41H42Cl2F2N8O5 and a molecular weight of 835.74 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177214763
• Molecular Formula: C41H42Cl2F2N8O5
• Molecular Weight: 835.74 g/mol
• Exact Mass: 834.26
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COCCN1CC[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8c7c(=O)n(C)c(=O)n8C)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C41H42Cl2F2N8O5/c1-50-30-20-28(35(44)45)47-36(32(30)38(54)51(2)40(50)56)46-26-10-6-8-24(34(26)43)23-7-5-9-25(33(23)42)27-19-22-11-12-29(31(22)37(48-27)58-4)53-16-14-41(21-53)13-15-52(17-18-57-3)39(55)49-41/h5-10,19-20,29,35H,11-18,21H2,1-4H3,(H,46,47)(H,49,55)/t29-,41+/m1/s1
• InChIKey: OSALAJHTTQREHP-IORBSSGLSA-N
• XLogP: 6.85
• TPSA: 135.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.74
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177214763) is 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is COCCN1CC[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8c7c(=O)n(C)c(=O)n8C)c6Cl)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is OSALAJHTTQREHP-IORBSSGLSA-N. The full InChI is InChI=1S/C41H42Cl2F2N8O5/c1-50-30-20-28(35(44)45)47-36(32(30)38(54)51(2)40(50)56)46-26-10-6-8-24(34(26)43)23-7-5-9-25(33(23)42)27-19-22-11-12-29(31(22)37(48-27)58-4)53-16-14-41(21-53)13-15-52(17-18-57-3)39(55)49-41/h5-10,19-20,29,35H,11-18,21H2,1-4H3,(H,46,47)(H,49,55)/t29-,41+/m1/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 835.74 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).