N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium

C37H32Cl2F3N6O4+ — CID 177216139

About N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium

N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium (PubChem CID 177216139) has the molecular formula C37H32Cl2F3N6O4+ and a molecular weight of 752.60 g/mol. Its IUPAC name is N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium.

Molecular Properties

• Compound Name: N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium
• PubChem CID: 177216139
• Molecular Formula: C37H32Cl2F3N6O4+
• Molecular Weight: 752.60 g/mol
• Exact Mass: 751.18
• IUPAC Name: N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H]([N+]#CC1CCOCC1)CC2
• InChI: InChI=1S/C37H31Cl2F3N6O4/c1-47-27-17-28(37(40,41)42)46-33(30(27)35(49)48(2)36(47)50)44-25-9-5-7-22(32(25)39)21-6-4-8-23(31(21)38)26-16-20-10-11-24(29(20)34(45-26)51-3)43-18-19-12-14-52-15-13-19/h4-9,16-17,19,24H,10-15H2,1-3H3/p+1/t24-/m0/s1
• InChIKey: GEWCMAKPRHGLBB-DEOSSOPVSA-O
• XLogP: 8.19
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.60
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium?

The IUPAC name of N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium (CID 177216139) is N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium.

What is the SMILES notation for N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium?

The canonical SMILES for N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H]([N+]#CC1CCOCC1)CC2.

What is the InChIKey of N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium?

The InChIKey is GEWCMAKPRHGLBB-DEOSSOPVSA-O. The full InChI is InChI=1S/C37H31Cl2F3N6O4/c1-47-27-17-28(37(40,41)42)46-33(30(27)35(49)48(2)36(47)50)44-25-9-5-7-22(32(25)39)21-6-4-8-23(31(21)38)26-16-20-10-11-24(29(20)34(45-26)51-3)43-18-19-12-14-52-15-13-19/h4-9,16-17,19,24H,10-15H2,1-3H3/p+1/t24-/m0/s1.

What are the key properties of N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium?

N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium has a molecular weight of 752.60 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium is sourced from PubChem (CID 177216139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).