6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C48H52FN7O4S2 — CID 123350750

About 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123350750) has the molecular formula C48H52FN7O4S2 and a molecular weight of 874.12 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123350750
• Molecular Formula: C48H52FN7O4S2
• Molecular Weight: 874.12 g/mol
• Exact Mass: 873.35
• IUPAC Name: 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC1(C)Cc2c(C#N)c(SCCc3cc(F)cc(CC4(C)Cc5c(C#N)c(SCCc6c[nH]c7ccccc67)nc(N6CCOCC6)c5CO4)c3)nc(N3CCOCC3)c2CO1
• InChI: InChI=1S/C48H52FN7O4S2/c1-47(2)24-36-38(26-50)45(53-43(40(36)29-59-47)55-10-14-57-15-11-55)61-18-8-31-20-32(22-34(49)21-31)23-48(3)25-37-39(27-51)46(54-44(41(37)30-60-48)56-12-16-58-17-13-56)62-19-9-33-28-52-42-7-5-4-6-35(33)42/h4-7,20-22,28,52H,8-19,23-25,29-30H2,1-3H3
• InChIKey: PGYCNQXMHBTQKF-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.12
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123350750) is 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCc3cc(F)cc(CC4(C)Cc5c(C#N)c(SCCc6c[nH]c7ccccc67)nc(N6CCOCC6)c5CO4)c3)nc(N3CCOCC3)c2CO1.

What is the InChIKey of 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is PGYCNQXMHBTQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52FN7O4S2/c1-47(2)24-36-38(26-50)45(53-43(40(36)29-59-47)55-10-14-57-15-11-55)61-18-8-31-20-32(22-34(49)21-31)23-48(3)25-37-39(27-51)46(54-44(41(37)30-60-48)56-12-16-58-17-13-56)62-19-9-33-28-52-42-7-5-4-6-35(33)42/h4-7,20-22,28,52H,8-19,23-25,29-30H2,1-3H3.

What are the key properties of 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 874.12 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[5-cyano-6-[2-(1H-indol-3-yl)ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-fluorophenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).