(3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C28H23F5N6O4 — CID 175120650

About (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175120650) has the molecular formula C28H23F5N6O4 and a molecular weight of 602.52 g/mol. Its IUPAC name is (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175120650
• Molecular Formula: C28H23F5N6O4
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.17
• IUPAC Name: (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: C=C(c1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21)C(F)(F)F
• InChI: InChI=1S/C28H23F5N6O4/c1-13-7-8-34-21(15(3)28(31,32)33)23(13)39-25-16(11-18(30)22(35-25)20-17(29)5-4-6-19(20)40)24(36-26(39)41)38-10-9-37(27(42)43)12-14(38)2/h4-8,11,14,40H,3,9-10,12H2,1-2H3,(H,42,43)/t14-/m0/s1
• InChIKey: BZUIOFCRXBTZJD-AWEZNQCLSA-N
• XLogP: 4.90
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175120650) is (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is C=C(c1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21)C(F)(F)F.

What is the InChIKey of (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is BZUIOFCRXBTZJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H23F5N6O4/c1-13-7-8-34-21(15(3)28(31,32)33)23(13)39-25-16(11-18(30)22(35-25)20-17(29)5-4-6-19(20)40)24(36-26(39)41)38-10-9-37(27(42)43)12-14(38)2/h4-8,11,14,40H,3,9-10,12H2,1-2H3,(H,42,43)/t14-/m0/s1.

What are the key properties of (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 602.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175120650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).