methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate

C24H17F2N5O5S — CID 127038644

About methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate

methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate (PubChem CID 127038644) has the molecular formula C24H17F2N5O5S and a molecular weight of 525.49 g/mol. Its IUPAC name is methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
• PubChem CID: 127038644
• Molecular Formula: C24H17F2N5O5S
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.09
• IUPAC Name: methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
• SMILES: COC(=O)Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
• InChI: InChI=1S/C24H17F2N5O5S/c1-36-21(32)12-31-22-14(9-20(23(31)33)37(34,35)19-5-2-15(25)10-17(19)26)11-28-24(30-22)29-16-3-4-18-13(8-16)6-7-27-18/h2-11,27H,12H2,1H3,(H,28,29,30)
• InChIKey: ZEBVNZLVQFLJMT-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 136.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?

The IUPAC name of methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate (CID 127038644) is methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate.

What is the SMILES notation for methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?

The canonical SMILES for methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate is COC(=O)Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21.

What is the InChIKey of methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?

The InChIKey is ZEBVNZLVQFLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O5S/c1-36-21(32)12-31-22-14(9-20(23(31)33)37(34,35)19-5-2-15(25)10-17(19)26)11-28-24(30-22)29-16-3-4-18-13(8-16)6-7-27-18/h2-11,27H,12H2,1H3,(H,28,29,30).

What are the key properties of methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate?

methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate has a molecular weight of 525.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate is sourced from PubChem (CID 127038644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).