5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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

C38H36Cl2F2N8O4 — CID 177215568

About 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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 177215568) has the molecular formula C38H36Cl2F2N8O4 and a molecular weight of 777.66 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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: 177215568
• Molecular Formula: C38H36Cl2F2N8O4
• Molecular Weight: 777.66 g/mol
• Exact Mass: 776.22
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@]3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C38H36Cl2F2N8O4/c1-48-27-17-25(32(41)42)45-33(29(27)35(51)49(2)37(48)53)44-23-9-5-7-21(31(23)40)20-6-4-8-22(30(20)39)24-16-19-10-11-26(28(19)34(46-24)54-3)50-15-13-38(18-50)12-14-43-36(52)47-38/h4-9,16-17,26,32H,10-15,18H2,1-3H3,(H,44,45)(H2,43,47,52)/t26-,38+/m0/s1
• InChIKey: GWFGOKPPPWFRAF-MGGKRHIHSA-N
• XLogP: 6.49
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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 177215568) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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 COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@]3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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 GWFGOKPPPWFRAF-MGGKRHIHSA-N. The full InChI is InChI=1S/C38H36Cl2F2N8O4/c1-48-27-17-25(32(41)42)45-33(29(27)35(51)49(2)37(48)53)44-23-9-5-7-21(31(23)40)20-6-4-8-22(30(20)39)24-16-19-10-11-26(28(19)34(46-24)54-3)50-15-13-38(18-50)12-14-43-36(52)47-38/h4-9,16-17,26,32H,10-15,18H2,1-3H3,(H,44,45)(H2,43,47,52)/t26-,38+/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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-[(7S)-1-methoxy-7-[(5R)-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 777.66 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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 177215568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).