N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide

C47H53F2N11O7S — CID 177011579

About N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide

N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide (PubChem CID 177011579) has the molecular formula C47H53F2N11O7S and a molecular weight of 954.07 g/mol. Its IUPAC name is N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide
• PubChem CID: 177011579
• Molecular Formula: C47H53F2N11O7S
• Molecular Weight: 954.07 g/mol
• Exact Mass: 953.38
• IUPAC Name: N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide
• SMILES: CC1Nc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CCCCC4)c3C#N)cc2C(=O)N1[C@H]1COC2(CCN(C3CC4(C3)CN(c3cc5c(cc3F)c(N3CCC(=O)NC3=O)nn5C)C4)CC2)C1
• InChI: InChI=1S/C47H53F2N11O7S/c1-28-51-37-8-6-31(67-42-34(24-50)38(9-7-35(42)48)54-68(64,65)58-13-4-3-5-14-58)18-32(37)44(62)60(28)30-23-47(66-25-30)11-16-56(17-12-47)29-21-46(22-29)26-57(27-46)40-20-39-33(19-36(40)49)43(53-55(39)2)59-15-10-41(61)52-45(59)63/h6-9,18-20,28-30,51,54H,3-5,10-17,21-23,25-27H2,1-2H3,(H,52,61,63)/t28?,30-/m1/s1
• InChIKey: XJQRADYNTIAQJF-FUJFQHJFSA-N
• XLogP: 5.61
• TPSA: 197.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.07
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide?

The IUPAC name of N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide (CID 177011579) is N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide.

What is the SMILES notation for N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide?

The canonical SMILES for N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide is CC1Nc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CCCCC4)c3C#N)cc2C(=O)N1[C@H]1COC2(CCN(C3CC4(C3)CN(c3cc5c(cc3F)c(N3CCC(=O)NC3=O)nn5C)C4)CC2)C1.

What is the InChIKey of N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide?

The InChIKey is XJQRADYNTIAQJF-FUJFQHJFSA-N. The full InChI is InChI=1S/C47H53F2N11O7S/c1-28-51-37-8-6-31(67-42-34(24-50)38(9-7-35(42)48)54-68(64,65)58-13-4-3-5-14-58)18-32(37)44(62)60(28)30-23-47(66-25-30)11-16-56(17-12-47)29-21-46(22-29)26-57(27-46)40-20-39-33(19-36(40)49)43(53-55(39)2)59-15-10-41(61)52-45(59)63/h6-9,18-20,28-30,51,54H,3-5,10-17,21-23,25-27H2,1-2H3,(H,52,61,63)/t28?,30-/m1/s1.

What are the key properties of N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide?

N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide has a molecular weight of 954.07 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-3-[[3-[(3R)-8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-2-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]oxy]-4-fluorophenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 177011579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).