N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C44H46F3N11O6S — CID 177011770

About N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 177011770) has the molecular formula C44H46F3N11O6S and a molecular weight of 913.98 g/mol. Its IUPAC name is N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 177011770
• Molecular Formula: C44H46F3N11O6S
• Molecular Weight: 913.98 g/mol
• Exact Mass: 913.33
• IUPAC Name: N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CCC(N4CCC5(CC4)CC(n4cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CCC(F)C8)c7C#N)cc6c4=O)C5)CC3)cc21
• InChI: InChI=1S/C44H46F3N11O6S/c1-53-37-20-38(34(47)19-31(37)41(51-53)57-15-9-39(59)50-43(57)61)55-12-7-27(8-13-55)54-16-10-44(11-17-54)21-28(22-44)58-25-49-35-4-2-29(18-30(35)42(58)60)64-40-32(23-48)36(5-3-33(40)46)52-65(62,63)56-14-6-26(45)24-56/h2-5,18-20,25-28,52H,6-17,21-22,24H2,1H3,(H,50,59,61)
• InChIKey: IRLXAJIKKNHYDW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 191.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.98
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 177011770) is N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CCC(N4CCC5(CC4)CC(n4cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CCC(F)C8)c7C#N)cc6c4=O)C5)CC3)cc21.

What is the InChIKey of N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is IRLXAJIKKNHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N11O6S/c1-53-37-20-38(34(47)19-31(37)41(51-53)57-15-9-39(59)50-43(57)61)55-12-7-27(8-13-55)54-16-10-44(11-17-54)21-28(22-44)58-25-49-35-4-2-29(18-30(35)42(58)60)64-40-32(23-48)36(5-3-33(40)46)52-65(62,63)56-14-6-26(45)24-56/h2-5,18-20,25-28,52H,6-17,21-22,24H2,1H3,(H,50,59,61).

What are the key properties of N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 913.98 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 177011770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).