3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline

C43H46F2N10O6S — CID 177011666

About 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline

3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline (PubChem CID 177011666) has the molecular formula C43H46F2N10O6S and a molecular weight of 868.97 g/mol. Its IUPAC name is 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline.

Molecular Properties

• Compound Name: 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline
• PubChem CID: 177011666
• Molecular Formula: C43H46F2N10O6S
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.33
• IUPAC Name: 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CC5CN(C6CCC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)C[C@H]5C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C43H46F2N10O6S/c1-4-51(2)62(59,60)50-37-12-10-34(44)40(33(37)20-46)61-29-9-11-36-31(17-29)42(57)55(23-47-36)28-15-25-21-53(22-26(25)16-28)27-7-5-24(6-8-27)30-19-38-32(18-35(30)45)41(49-52(38)3)54-14-13-39(56)48-43(54)58/h9-12,17-19,23-28,50H,4-8,13-16,21-22H2,1-3H3,(H,48,56,58)/t24?,25-,26?,27?,28?/m1/s1
• InChIKey: VDCOEACVOGZRHL-IKODJJHPSA-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	868.97
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline?

The IUPAC name of 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline (CID 177011666) is 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline.

What is the SMILES notation for 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline?

The canonical SMILES for 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CC5CN(C6CCC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)C[C@H]5C4)c(=O)c3c2)c1C#N.

What is the InChIKey of 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline?

The InChIKey is VDCOEACVOGZRHL-IKODJJHPSA-N. The full InChI is InChI=1S/C43H46F2N10O6S/c1-4-51(2)62(59,60)50-37-12-10-34(44)40(33(37)20-46)61-29-9-11-36-31(17-29)42(57)55(23-47-36)28-15-25-21-53(22-26(25)16-28)27-7-5-24(6-8-27)30-19-38-32(18-35(30)45)41(49-52(38)3)54-14-13-39(56)48-43(54)58/h9-12,17-19,23-28,50H,4-8,13-16,21-22H2,1-3H3,(H,48,56,58)/t24?,25-,26?,27?,28?/m1/s1.

What are the key properties of 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline?

3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline has a molecular weight of 868.97 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 3-[(3aS)-2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazoline is sourced from PubChem (CID 177011666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).