(2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate

C32H29F5N6O8 — CID 87427934

About (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate

(2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 87427934) has the molecular formula C32H29F5N6O8 and a molecular weight of 720.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate
• PubChem CID: 87427934
• Molecular Formula: C32H29F5N6O8
• Molecular Weight: 720.61 g/mol
• Exact Mass: 720.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate
• SMILES: Cc1ccc(NC(=O)CCNC(=O)CCC(=O)OC(=O)C(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C32H29F5N6O8/c1-16-5-6-17(39-24(47)11-12-38-23(46)8-10-26(49)51-30(50)32(35,36)37)13-20(16)27-19-7-9-25(48)43(28-21(33)3-2-4-22(28)34)29(19)42-31(41-27)40-18(14-44)15-45/h2-7,9,13,18,44-45H,8,10-12,14-15H2,1H3,(H,38,46)(H,39,47)(H,40,41,42)
• InChIKey: CDNWNTVQHNIYEK-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 201.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate (CID 87427934) is (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate is Cc1ccc(NC(=O)CCNC(=O)CCC(=O)OC(=O)C(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate?

The InChIKey is CDNWNTVQHNIYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N6O8/c1-16-5-6-17(39-24(47)11-12-38-23(46)8-10-26(49)51-30(50)32(35,36)37)13-20(16)27-19-7-9-25(48)43(28-21(33)3-2-4-22(28)34)29(19)42-31(41-27)40-18(14-44)15-45/h2-7,9,13,18,44-45H,8,10-12,14-15H2,1H3,(H,38,46)(H,39,47)(H,40,41,42).

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

(2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 720.61 g/mol, XLogP of 2.66, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[[3-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylanilino]-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 87427934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).