3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C42H53F2N11O4 — CID 166452840

IUPAC3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)c(F)nc5C(N)=O)cc4F)CC3)CC2)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C42H53F2N11O4/c1-26-22-30(6-8-34(26)55-19-13-35(56)47-41(55)58)52-17-9-27(10-18-52)24-51-15-11-28(12-16-51)32-7-5-29(23-33(32)43)46-39-36(38(45)57)48-37(44)40(49-39)53-14-3-4-31(25-53)54-21-20-50(2)42(54)59/h5-8,22-23,27-28,31H,3-4,9-21,24-25H2,1-2H3,(H2,45,57)(H,46,49)(H,47,56,58)/t31-/m1/s1
InChIKeyCVVJERNAQYDEPI-WJOKGBTCSA-N
MW813.96 g/mol
LogP4.78
Rot. Bonds10

About 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 166452840) has the molecular formula C42H53F2N11O4 and a molecular weight of 813.96 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID166452840
Molecular FormulaC42H53F2N11O4
Molecular Weight813.96 g/mol
Exact Mass813.43
IUPAC Name3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)c(F)nc5C(N)=O)cc4F)CC3)CC2)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C42H53F2N11O4/c1-26-22-30(6-8-34(26)55-19-13-35(56)47-41(55)58)52-17-9-27(10-18-52)24-51-15-11-28(12-16-51)32-7-5-29(23-33(32)43)46-39-36(38(45)57)48-37(44)40(49-39)53-14-3-4-31(25-53)54-21-20-50(2)42(54)59/h5-8,22-23,27-28,31H,3-4,9-21,24-25H2,1-2H3,(H2,45,57)(H,46,49)(H,47,56,58)/t31-/m1/s1
InChIKeyCVVJERNAQYDEPI-WJOKGBTCSA-N
XLogP4.78
TPSA163.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.96
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 166452840) is 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is Cc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)c(F)nc5C(N)=O)cc4F)CC3)CC2)ccc1N1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is CVVJERNAQYDEPI-WJOKGBTCSA-N. The full InChI is InChI=1S/C42H53F2N11O4/c1-26-22-30(6-8-34(26)55-19-13-35(56)47-41(55)58)52-17-9-27(10-18-52)24-51-15-11-28(12-16-51)32-7-5-29(23-33(32)43)46-39-36(38(45)57)48-37(44)40(49-39)53-14-3-4-31(25-53)54-21-20-50(2)42(54)59/h5-8,22-23,27-28,31H,3-4,9-21,24-25H2,1-2H3,(H2,45,57)(H,46,49)(H,47,56,58)/t31-/m1/s1.
What are the key properties of 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 813.96 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]-6-fluoro-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).