N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

C47H51F2N11O10S — CID 166168737

IUPACN-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
SMILESCOC1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C(=O)CC7(O)CCN(c8cc9c(cc8F)c(N8CCC(=O)NC8=O)nn9C)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1
InChIInChI=1S/C47H51F2N11O10S/c1-55-38-21-39(35(49)20-32(38)43(53-55)59-14-8-40(61)52-45(59)64)56-15-9-46(65,10-16-56)23-41(62)57-17-11-47(12-18-57)22-28(26-69-47)60-27-51-36-5-3-29(19-31(36)44(60)63)70-42-33(24-50)37(6-4-34(42)48)54-71(66,67)58-13-7-30(25-58)68-2/h3-6,19-21,27-28,30,54,65H,7-18,22-23,25-26H2,1-2H3,(H,52,61,64)/t28-,30?/m1/s1
InChIKeyYYQRWJIHPIHYJA-KFMIKNBQSA-N
MW1000.05 g/mol
LogP3.79
Rot. Bonds11

About N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (PubChem CID 166168737) has the molecular formula C47H51F2N11O10S and a molecular weight of 1000.05 g/mol. Its IUPAC name is N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
PubChem CID166168737
Molecular FormulaC47H51F2N11O10S
Molecular Weight1000.05 g/mol
Exact Mass999.35
IUPAC NameN-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
SMILESCOC1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C(=O)CC7(O)CCN(c8cc9c(cc8F)c(N8CCC(=O)NC8=O)nn9C)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1
InChIInChI=1S/C47H51F2N11O10S/c1-55-38-21-39(35(49)20-32(38)43(53-55)59-14-8-40(61)52-45(59)64)56-15-9-46(65,10-16-56)23-41(62)57-17-11-47(12-18-57)22-28(26-69-47)60-27-51-36-5-3-29(19-31(36)44(60)63)70-42-33(24-50)37(6-4-34(42)48)54-71(66,67)58-13-7-30(25-58)68-2/h3-6,19-21,27-28,30,54,65H,7-18,22-23,25-26H2,1-2H3,(H,52,61,64)/t28-,30?/m1/s1
InChIKeyYYQRWJIHPIHYJA-KFMIKNBQSA-N
XLogP3.79
TPSA246.79 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.05
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The IUPAC name of N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (CID 166168737) is N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is COC1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn([C@H]5COC6(CCN(C(=O)CC7(O)CCN(c8cc9c(cc8F)c(N8CCC(=O)NC8=O)nn9C)CC7)CC6)C5)c(=O)c4c3)c2C#N)C1.
What is the InChIKey of N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The InChIKey is YYQRWJIHPIHYJA-KFMIKNBQSA-N. The full InChI is InChI=1S/C47H51F2N11O10S/c1-55-38-21-39(35(49)20-32(38)43(53-55)59-14-8-40(61)52-45(59)64)56-15-9-46(65,10-16-56)23-41(62)57-17-11-47(12-18-57)22-28(26-69-47)60-27-51-36-5-3-29(19-31(36)44(60)63)70-42-33(24-50)37(6-4-34(42)48)54-71(66,67)58-13-7-30(25-58)68-2/h3-6,19-21,27-28,30,54,65H,7-18,22-23,25-26H2,1-2H3,(H,52,61,64)/t28-,30?/m1/s1.
What are the key properties of N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide has a molecular weight of 1000.05 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 166168737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).