3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H31F3N6O4 — CID 135326590

About 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326590) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326590
• Molecular Formula: C30H31F3N6O4
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.24
• IUPAC Name: 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc2c1NCC(O)C(F)(F)F
• InChI: InChI=1S/C30H31F3N6O4/c1-17-7-10-21-20(25(17)36-15-24(40)30(31,32)33)9-8-18(2)26(21)43-27-22(6-3-12-34-27)23-11-13-35-28(38-23)37-19-5-4-14-39(16-19)29(41)42/h3,6-13,19,24,36,40H,4-5,14-16H2,1-2H3,(H,41,42)(H,35,37,38)
• InChIKey: ORXDYYTZOKAUEK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 132.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326590) is 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc2c1NCC(O)C(F)(F)F.

What is the InChIKey of 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is ORXDYYTZOKAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-17-7-10-21-20(25(17)36-15-24(40)30(31,32)33)9-8-18(2)26(21)43-27-22(6-3-12-34-27)23-11-13-35-28(38-23)37-19-5-4-14-39(16-19)29(41)42/h3,6-13,19,24,36,40H,4-5,14-16H2,1-2H3,(H,41,42)(H,35,37,38).

What are the key properties of 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2,6-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).