N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid

C36H28F5N5O7 — CID 68666478

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2c(O)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H27F2N5O5.C2HF3O2/c1-18-9-11-20(37-33(46)29-22-6-3-2-5-19(22)10-13-27(29)44)15-24(18)30-23-12-14-28(45)41(31-25(35)7-4-8-26(31)36)32(23)40-34(39-30)38-21(16-42)17-43;3-2(4,5)1(6)7/h2-15,21,42-44H,16-17H2,1H3,(H,37,46)(H,38,39,40);(H,6,7)
InChIKeyBZDIXLPXCLNCSV-UHFFFAOYSA-N
MW737.64 g/mol
LogP5.54
Rot. Bonds8

About N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68666478) has the molecular formula C36H28F5N5O7 and a molecular weight of 737.64 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68666478
Molecular FormulaC36H28F5N5O7
Molecular Weight737.64 g/mol
Exact Mass737.19
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2c(O)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H27F2N5O5.C2HF3O2/c1-18-9-11-20(37-33(46)29-22-6-3-2-5-19(22)10-13-27(29)44)15-24(18)30-23-12-14-28(45)41(31-25(35)7-4-8-26(31)36)32(23)40-34(39-30)38-21(16-42)17-43;3-2(4,5)1(6)7/h2-15,21,42-44H,16-17H2,1H3,(H,37,46)(H,38,39,40);(H,6,7)
InChIKeyBZDIXLPXCLNCSV-UHFFFAOYSA-N
XLogP5.54
TPSA186.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.64
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68666478) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2c(O)ccc3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BZDIXLPXCLNCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N5O5.C2HF3O2/c1-18-9-11-20(37-33(46)29-22-6-3-2-5-19(22)10-13-27(29)44)15-24(18)30-23-12-14-28(45)41(31-25(35)7-4-8-26(31)36)32(23)40-34(39-30)38-21(16-42)17-43;3-2(4,5)1(6)7/h2-15,21,42-44H,16-17H2,1H3,(H,37,46)(H,38,39,40);(H,6,7).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 737.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-hydroxynaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68666478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).