3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid

C27H19F5N6O5 — CID 67511314

About 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid

3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67511314) has the molecular formula C27H19F5N6O5 and a molecular weight of 602.48 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67511314
• Molecular Formula: C27H19F5N6O5
• Molecular Weight: 602.48 g/mol
• Exact Mass: 602.13
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)O)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H18F2N6O3.C2HF3O2/c1-13-5-6-14(24(35)36)11-16(13)21-15-7-8-20(34)33(22-17(26)3-2-4-18(22)27)23(15)32-25(31-21)30-12-19-28-9-10-29-19;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,28,29)(H,35,36)(H,30,31,32);(H,6,7)
• InChIKey: OBJOPZFSSGFPEZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 163.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 67511314) is 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)O)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OBJOPZFSSGFPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O3.C2HF3O2/c1-13-5-6-14(24(35)36)11-16(13)21-15-7-8-20(34)33(22-17(26)3-2-4-18(22)27)23(15)32-25(31-21)30-12-19-28-9-10-29-19;3-2(4,5)1(6)7/h2-11H,12H2,1H3,(H,28,29)(H,35,36)(H,30,31,32);(H,6,7).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?

3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 602.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67511314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).