5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one

C39H41Cl2F2N7O5 — CID 177215238

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one (PubChem CID 177215238) has the molecular formula C39H41Cl2F2N7O5 and a molecular weight of 796.70 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one
• PubChem CID: 177215238
• Molecular Formula: C39H41Cl2F2N7O5
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.25
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one
• SMILES: CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C1COC2(CNC2)CN1
• InChI: InChI=1S/C31H25Cl2F2N5O3.C6H10N2O2.C2H6/c1-39-23-14-22(27(34)35)37-28(24(23)30(41)40(2)31(39)42)36-20-12-6-10-18(26(20)33)17-9-5-11-19(25(17)32)21-13-15-7-4-8-16(15)29(38-21)43-3;9-5-1-10-6(4-8-5)2-7-3-6;1-2/h5-6,9-14,27H,4,7-8H2,1-3H3,(H,36,37);7H,1-4H2,(H,8,9);1-2H3
• InChIKey: UVVMKRCHHMIFCH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 141.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one (CID 177215238) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one is CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C1COC2(CNC2)CN1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one?

The InChIKey is UVVMKRCHHMIFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F2N5O3.C6H10N2O2.C2H6/c1-39-23-14-22(27(34)35)37-28(24(23)30(41)40(2)31(39)42)36-20-12-6-10-18(26(20)33)17-9-5-11-19(25(17)32)21-13-15-7-4-8-16(15)29(38-21)43-3;9-5-1-10-6(4-8-5)2-7-3-6;1-2/h5-6,9-14,27H,4,7-8H2,1-3H3,(H,36,37);7H,1-4H2,(H,8,9);1-2H3.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one has a molecular weight of 796.70 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;5-oxa-2,8-diazaspiro[3.5]nonan-7-one is sourced from PubChem (CID 177215238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).