5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

C41H43ClF2N8O5 — CID 177215316

About 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177215316) has the molecular formula C41H43ClF2N8O5 and a molecular weight of 801.30 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177215316
• Molecular Formula: C41H43ClF2N8O5
• Molecular Weight: 801.30 g/mol
• Exact Mass: 800.30
• IUPAC Name: 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COCCN1C[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C41H43ClF2N8O5/c1-22-24(8-7-11-27(22)45-36-33-31(19-29(46-36)35(43)44)49(2)40(55)50(3)38(33)53)25-9-6-10-26(34(25)42)28-18-23-12-13-30(32(23)37(47-28)57-5)51-15-14-41(20-51)21-52(16-17-56-4)39(54)48-41/h6-11,18-19,30,35H,12-17,20-21H2,1-5H3,(H,45,46)(H,48,54)/t30-,41+/m1/s1
• InChIKey: ACRYECVDDHMGSG-AJSRXKBESA-N
• XLogP: 6.12
• TPSA: 135.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.30
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177215316) is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is COCCN1C[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)F)cc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is ACRYECVDDHMGSG-AJSRXKBESA-N. The full InChI is InChI=1S/C41H43ClF2N8O5/c1-22-24(8-7-11-27(22)45-36-33-31(19-29(46-36)35(43)44)49(2)40(55)50(3)38(33)53)25-9-6-10-26(34(25)42)28-18-23-12-13-30(32(23)37(47-28)57-5)51-15-14-41(20-51)21-52(16-17-56-4)39(54)48-41/h6-11,18-19,30,35H,12-17,20-21H2,1-5H3,(H,45,46)(H,48,54)/t30-,41+/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 801.30 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).