6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline

C41H42F4N10O6S — CID 177011963

About 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline (PubChem CID 177011963) has the molecular formula C41H42F4N10O6S and a molecular weight of 878.91 g/mol. Its IUPAC name is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline.

Molecular Properties

• Compound Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline
• PubChem CID: 177011963
• Molecular Formula: C41H42F4N10O6S
• Molecular Weight: 878.91 g/mol
• Exact Mass: 878.29
• IUPAC Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CCC(N5CC[C@@H](c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)C(F)(F)C5)CC4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C41H42F4N10O6S/c1-4-51(2)62(59,60)50-34-12-10-31(42)37(29(34)20-46)61-25-9-11-33-27(17-25)39(57)55(22-47-33)24-7-5-23(6-8-24)53-15-13-30(41(44,45)21-53)26-19-35-28(18-32(26)43)38(49-52(35)3)54-16-14-36(56)48-40(54)58/h9-12,17-19,22-24,30,50H,4-8,13-16,21H2,1-3H3,(H,48,56,58)/t23?,24?,30-/m0/s1
• InChIKey: KEBNUSCNJMETLA-YFIBMDDPSA-N
• XLogP: 5.89
• TPSA: 187.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.91
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline?

The IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline (CID 177011963) is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline.

What is the SMILES notation for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline?

The canonical SMILES for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CCC(N5CC[C@@H](c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)C(F)(F)C5)CC4)c(=O)c3c2)c1C#N.

What is the InChIKey of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline?

The InChIKey is KEBNUSCNJMETLA-YFIBMDDPSA-N. The full InChI is InChI=1S/C41H42F4N10O6S/c1-4-51(2)62(59,60)50-34-12-10-31(42)37(29(34)20-46)61-25-9-11-33-27(17-25)39(57)55(22-47-33)24-7-5-23(6-8-24)53-15-13-30(41(44,45)21-53)26-19-35-28(18-32(26)43)38(49-52(35)3)54-16-14-36(56)48-40(54)58/h9-12,17-19,22-24,30,50H,4-8,13-16,21H2,1-3H3,(H,48,56,58)/t23?,24?,30-/m0/s1.

What are the key properties of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline?

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline has a molecular weight of 878.91 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline is sourced from PubChem (CID 177011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).