[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]amino]-3-methylbutanoate

C43H44F2IN9O9 — CID 137375203

About [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]amino]-3-methylbutanoate

[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]amino]-3-methylbutanoate (PubChem CID 137375203) has the molecular formula C43H44F2IN9O9 and a molecular weight of 995.78 g/mol. Its IUPAC name is [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]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [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]amino]-3-methylbutanoate
• PubChem CID: 137375203
• Molecular Formula: C43H44F2IN9O9
• Molecular Weight: 995.78 g/mol
• Exact Mass: 995.23
• IUPAC Name: [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]amino]-3-methylbutanoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C(=O)OCC(O)Cn2cnc3c(c(Nc4ccc(I)cc4F)c(F)c(=O)n3C)c2=O)C(C)C)cc1
• InChI: InChI=1S/C43H44F2IN9O9/c1-7-47-40(60)38-52-51-36(27-15-26(20(2)3)30(57)16-31(27)58)55(38)24-11-8-22(9-12-24)39(59)50-34(21(4)5)43(63)64-18-25(56)17-54-19-48-37-32(41(54)61)35(33(45)42(62)53(37)6)49-29-13-10-23(46)14-28(29)44/h8-16,19-21,25,34,49,56-58H,7,17-18H2,1-6H3,(H,47,60)(H,50,59)
• InChIKey: GMHLSXTUZZUARI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 244.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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]amino]-3-methylbutanoate?

The IUPAC name of [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]amino]-3-methylbutanoate (CID 137375203) is [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]amino]-3-methylbutanoate.

What is the SMILES notation for [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]amino]-3-methylbutanoate?

The canonical SMILES for [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]amino]-3-methylbutanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C(=O)OCC(O)Cn2cnc3c(c(Nc4ccc(I)cc4F)c(F)c(=O)n3C)c2=O)C(C)C)cc1.

What is the InChIKey of [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]amino]-3-methylbutanoate?

The InChIKey is GMHLSXTUZZUARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2IN9O9/c1-7-47-40(60)38-52-51-36(27-15-26(20(2)3)30(57)16-31(27)58)55(38)24-11-8-22(9-12-24)39(59)50-34(21(4)5)43(63)64-18-25(56)17-54-19-48-37-32(41(54)61)35(33(45)42(62)53(37)6)49-29-13-10-23(46)14-28(29)44/h8-16,19-21,25,34,49,56-58H,7,17-18H2,1-6H3,(H,47,60)(H,50,59).

What are the key properties of [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]amino]-3-methylbutanoate?

[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]amino]-3-methylbutanoate has a molecular weight of 995.78 g/mol, XLogP of 4.61, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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]amino]-3-methylbutanoate is sourced from PubChem (CID 137375203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).