2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid

C22H19ClF3N3O5 — CID 59508738

About 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid

2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 59508738) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
• PubChem CID: 59508738
• Molecular Formula: C22H19ClF3N3O5
• Molecular Weight: 497.86 g/mol
• Exact Mass: 497.10
• IUPAC Name: 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
• SMILES: Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ncc(C(=O)O)cn3)cc2Cl)C(F)(F)F)cn(C)c1=O
• InChI: InChI=1S/C22H19ClF3N3O5/c1-11-6-14(10-29(3)18(11)30)21(33,22(24,25)26)12(2)16-5-4-15(7-17(16)23)34-20-27-8-13(9-28-20)19(31)32/h4-10,12,33H,1-3H3,(H,31,32)/t12-,21-/m0/s1
• InChIKey: HRDLNPRZODZGNB-QKVFXAPYSA-N
• XLogP: 4.18
• TPSA: 114.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (CID 59508738) is 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ncc(C(=O)O)cn3)cc2Cl)C(F)(F)F)cn(C)c1=O.

What is the InChIKey of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?

The InChIKey is HRDLNPRZODZGNB-QKVFXAPYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O5/c1-11-6-14(10-29(3)18(11)30)21(33,22(24,25)26)12(2)16-5-4-15(7-17(16)23)34-20-27-8-13(9-28-20)19(31)32/h4-10,12,33H,1-3H3,(H,31,32)/t12-,21-/m0/s1.

What are the key properties of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?

2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 497.86 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59508738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).