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

C29H27F5N6O4 — CID 135328593

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

3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135328593) has the molecular formula C29H27F5N6O4 and a molecular weight of 618.56 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135328593
• Molecular Formula: C29H27F5N6O4
• Molecular Weight: 618.56 g/mol
• Exact Mass: 618.20
• IUPAC Name: 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NCC(O)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(F)CN(C(=O)O)C2)n1
• InChI: InChI=1S/C29H27F5N6O4/c1-15-4-5-18-19(6-7-21(31)24(18)37-12-23(41)29(32,33)34)25(15)44-26-20(3-2-9-35-26)22-8-10-36-27(39-22)38-17-11-16(30)13-40(14-17)28(42)43/h2-10,16-17,23,37,41H,11-14H2,1H3,(H,42,43)(H,36,38,39)
• InChIKey: QWFKEMAHVTWQMU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 132.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135328593) is 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NCC(O)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(F)CN(C(=O)O)C2)n1.

What is the InChIKey of 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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 QWFKEMAHVTWQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O4/c1-15-4-5-18-19(6-7-21(31)24(18)37-12-23(41)29(32,33)34)25(15)44-26-20(3-2-9-35-26)22-8-10-36-27(39-22)38-17-11-16(30)13-40(14-17)28(42)43/h2-10,16-17,23,37,41H,11-14H2,1H3,(H,42,43)(H,36,38,39).

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

3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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 618.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-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 135328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).