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

C30H29F5N6O4 — CID 135327649

About 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327649) has the molecular formula C30H29F5N6O4 and a molecular weight of 632.59 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327649
• Molecular Formula: C30H29F5N6O4
• Molecular Weight: 632.59 g/mol
• Exact Mass: 632.22
• IUPAC Name: 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: COC(CNc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CC(F)CN(C(=O)O)C4)n3)c(C)ccc12)C(F)(F)F
• InChI: InChI=1S/C30H29F5N6O4/c1-16-5-6-19-20(7-8-22(32)25(19)38-13-24(44-2)30(33,34)35)26(16)45-27-21(4-3-10-36-27)23-9-11-37-28(40-23)39-18-12-17(31)14-41(15-18)29(42)43/h3-11,17-18,24,38H,12-15H2,1-2H3,(H,42,43)(H,37,39,40)
• InChIKey: XIGADRPIOILKOE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
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-methoxypropyl)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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327649) is 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)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-methoxypropyl)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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is COC(CNc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CC(F)CN(C(=O)O)C4)n3)c(C)ccc12)C(F)(F)F.

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

The InChIKey is XIGADRPIOILKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N6O4/c1-16-5-6-19-20(7-8-22(32)25(19)38-13-24(44-2)30(33,34)35)26(16)45-27-21(4-3-10-36-27)23-9-11-37-28(40-23)39-18-12-17(31)14-41(15-18)29(42)43/h3-11,17-18,24,38H,12-15H2,1-2H3,(H,42,43)(H,37,39,40).

What are the key properties of 3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 632.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 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-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).