[1-(2,3-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 87427916

IUPAC[1-(2,3-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
SMILESCc1ccc(NC(=O)C(OC(=O)C(F)(F)F)c2cccc(F)c2F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H24F7N5O6/c1-15-8-9-16(41-30(49)28(51-31(50)33(38,39)40)18-4-2-5-21(34)25(18)37)12-20(15)26-19-10-11-24(48)45(27-22(35)6-3-7-23(27)36)29(19)44-32(43-26)42-17(13-46)14-47/h2-12,17,28,46-47H,13-14H2,1H3,(H,41,49)(H,42,43,44)
InChIKeyOKYYRGJYDUWTIL-UHFFFAOYSA-N
MW719.57 g/mol
LogP4.86
Rot. Bonds10

About [1-(2,3-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-(2,3-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 87427916) has the molecular formula C33H24F7N5O6 and a molecular weight of 719.57 g/mol. Its IUPAC name is [1-(2,3-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-(2,3-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 CID87427916
Molecular FormulaC33H24F7N5O6
Molecular Weight719.57 g/mol
Exact Mass719.16
IUPAC Name[1-(2,3-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
SMILESCc1ccc(NC(=O)C(OC(=O)C(F)(F)F)c2cccc(F)c2F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H24F7N5O6/c1-15-8-9-16(41-30(49)28(51-31(50)33(38,39)40)18-4-2-5-21(34)25(18)37)12-20(15)26-19-10-11-24(48)45(27-22(35)6-3-7-23(27)36)29(19)44-32(43-26)42-17(13-46)14-47/h2-12,17,28,46-47H,13-14H2,1H3,(H,41,49)(H,42,43,44)
InChIKeyOKYYRGJYDUWTIL-UHFFFAOYSA-N
XLogP4.86
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.57
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [1-(2,3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-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-(2,3-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 87427916) is [1-(2,3-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-(2,3-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-(2,3-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)c2cccc(F)c2F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of [1-(2,3-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 OKYYRGJYDUWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F7N5O6/c1-15-8-9-16(41-30(49)28(51-31(50)33(38,39)40)18-4-2-5-21(34)25(18)37)12-20(15)26-19-10-11-24(48)45(27-22(35)6-3-7-23(27)36)29(19)44-32(43-26)42-17(13-46)14-47/h2-12,17,28,46-47H,13-14H2,1H3,(H,41,49)(H,42,43,44).
What are the key properties of [1-(2,3-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-(2,3-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-(2,3-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 87427916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).