[1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate

C33H24F7N5O6 — CID 87429691

About [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 87429691) has the molecular formula C33H24F7N5O6 and a molecular weight of 719.57 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 87429691
• Molecular Formula: C33H24F7N5O6
• Molecular Weight: 719.57 g/mol
• Exact Mass: 719.16
• IUPAC Name: [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(NC(=O)C(OC(=O)C(F)(F)F)c2cc(F)cc(F)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C33H24F7N5O6/c1-15-5-6-19(41-30(49)28(51-31(50)33(38,39)40)16-9-17(34)11-18(35)10-16)12-22(15)26-21-7-8-25(48)45(27-23(36)3-2-4-24(27)37)29(21)44-32(43-26)42-20(13-46)14-47/h2-12,20,28,46-47H,13-14H2,1H3,(H,41,49)(H,42,43,44)
• InChIKey: XEGZMXPUNUOGIV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 87429691) is [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)C(OC(=O)C(F)(F)F)c2cc(F)cc(F)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is XEGZMXPUNUOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F7N5O6/c1-15-5-6-19(41-30(49)28(51-31(50)33(38,39)40)16-9-17(34)11-18(35)10-16)12-22(15)26-21-7-8-25(48)45(27-23(36)3-2-4-24(27)37)29(21)44-32(43-26)42-20(13-46)14-47/h2-12,20,28,46-47H,13-14H2,1H3,(H,41,49)(H,42,43,44).

What are the key properties of [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 719.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-difluorophenyl)-2-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87429691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).