[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate

C36H26F5N5O6 — CID 68666480

IUPAC[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)c2c(OC(=O)C(F)(F)F)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C36H26F5N5O6/c1-18-9-11-20(42-33(50)29-22-6-3-2-5-19(22)10-13-27(29)52-34(51)36(39,40)41)15-24(18)30-23-12-14-28(49)46(31-25(37)7-4-8-26(31)38)32(23)45-35(44-30)43-21(16-47)17-48/h2-15,21,47-48H,16-17H2,1H3,(H,42,50)(H,43,44,45)
InChIKeyCGIYVTIPQMHGKR-UHFFFAOYSA-N
MW719.62 g/mol
LogP5.67
Rot. Bonds9

About [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate

[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate (PubChem CID 68666480) has the molecular formula C36H26F5N5O6 and a molecular weight of 719.62 g/mol. Its IUPAC name is [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate
PubChem CID68666480
Molecular FormulaC36H26F5N5O6
Molecular Weight719.62 g/mol
Exact Mass719.18
IUPAC Name[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)c2c(OC(=O)C(F)(F)F)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C36H26F5N5O6/c1-18-9-11-20(42-33(50)29-22-6-3-2-5-19(22)10-13-27(29)52-34(51)36(39,40)41)15-24(18)30-23-12-14-28(49)46(31-25(37)7-4-8-26(31)38)32(23)45-35(44-30)43-21(16-47)17-48/h2-15,21,47-48H,16-17H2,1H3,(H,42,50)(H,43,44,45)
InChIKeyCGIYVTIPQMHGKR-UHFFFAOYSA-N
XLogP5.67
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.62
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate (CID 68666480) is [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)c2c(OC(=O)C(F)(F)F)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is CGIYVTIPQMHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F5N5O6/c1-18-9-11-20(42-33(50)29-22-6-3-2-5-19(22)10-13-27(29)52-34(51)36(39,40)41)15-24(18)30-23-12-14-28(49)46(31-25(37)7-4-8-26(31)38)32(23)45-35(44-30)43-21(16-47)17-48/h2-15,21,47-48H,16-17H2,1H3,(H,42,50)(H,43,44,45).
What are the key properties of [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
[1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 719.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]naphthalen-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68666480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).