[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate

C41H40F2IN9O9 — CID 137375290

IUPAC[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CC(=O)OC[C@H](O)Cn2cnc3c(c(Nc4ccc(I)cc4F)c(F)c(=O)n3C)c2=O)cc1
InChIInChI=1S/C41H40F2IN9O9/c1-6-45-38(58)37-49-48-35(26-14-25(20(2)3)29(55)15-30(26)56)53(37)23-10-7-21(8-11-23)39(59)50(4)17-31(57)62-18-24(54)16-52-19-46-36-32(40(52)60)34(33(43)41(61)51(36)5)47-28-12-9-22(44)13-27(28)42/h7-15,19-20,24,47,54-56H,6,16-18H2,1-5H3,(H,45,58)/t24-/m1/s1
InChIKeyZCRHGHWYBRDDHX-XMMPIXPASA-N
MW967.72 g/mol
LogP3.93
Rot. Bonds14

About [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate

[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate (PubChem CID 137375290) has the molecular formula C41H40F2IN9O9 and a molecular weight of 967.72 g/mol. Its IUPAC name is [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate.

Molecular Properties

Compound Name[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate
PubChem CID137375290
Molecular FormulaC41H40F2IN9O9
Molecular Weight967.72 g/mol
Exact Mass967.20
IUPAC Name[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CC(=O)OC[C@H](O)Cn2cnc3c(c(Nc4ccc(I)cc4F)c(F)c(=O)n3C)c2=O)cc1
InChIInChI=1S/C41H40F2IN9O9/c1-6-45-38(58)37-49-48-35(26-14-25(20(2)3)29(55)15-30(26)56)53(37)23-10-7-21(8-11-23)39(59)50(4)17-31(57)62-18-24(54)16-52-19-46-36-32(40(52)60)34(33(43)41(61)51(36)5)47-28-12-9-22(44)13-27(28)42/h7-15,19-20,24,47,54-56H,6,16-18H2,1-5H3,(H,45,58)/t24-/m1/s1
InChIKeyZCRHGHWYBRDDHX-XMMPIXPASA-N
XLogP3.93
TPSA236.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.72
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate?
The IUPAC name of [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate (CID 137375290) is [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate.
What is the SMILES notation for [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate?
The canonical SMILES for [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CC(=O)OC[C@H](O)Cn2cnc3c(c(Nc4ccc(I)cc4F)c(F)c(=O)n3C)c2=O)cc1.
What is the InChIKey of [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate?
The InChIKey is ZCRHGHWYBRDDHX-XMMPIXPASA-N. The full InChI is InChI=1S/C41H40F2IN9O9/c1-6-45-38(58)37-49-48-35(26-14-25(20(2)3)29(55)15-30(26)56)53(37)23-10-7-21(8-11-23)39(59)50(4)17-31(57)62-18-24(54)16-52-19-46-36-32(40(52)60)34(33(43)41(61)51(36)5)47-28-12-9-22(44)13-27(28)42/h7-15,19-20,24,47,54-56H,6,16-18H2,1-5H3,(H,45,58)/t24-/m1/s1.
What are the key properties of [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate?
[(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate has a molecular weight of 967.72 g/mol, XLogP of 3.93, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]-2-hydroxypropyl] 2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]acetate is sourced from PubChem (CID 137375290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).