3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H33FN6O6S — CID 135326701

About 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326701) has the molecular formula C30H33FN6O6S and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326701
• Molecular Formula: C30H33FN6O6S
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.22
• IUPAC Name: 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CO[C@@H](C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12
• InChI: InChI=1S/C30H33FN6O6S/c1-18-8-9-21-22(10-11-24(31)26(21)36-44(40,41)17-19(2)42-3)27(18)43-28-23(7-4-13-32-28)25-12-14-33-29(35-25)34-20-6-5-15-37(16-20)30(38)39/h4,7-14,19-20,36H,5-6,15-17H2,1-3H3,(H,38,39)(H,33,34,35)/t19-,20?/m0/s1
• InChIKey: MOWFLXKRCMMONM-XJDOXCRVSA-N
• XLogP: 5.26
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326701) is 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is CO[C@@H](C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12.

What is the InChIKey of 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is MOWFLXKRCMMONM-XJDOXCRVSA-N. The full InChI is InChI=1S/C30H33FN6O6S/c1-18-8-9-21-22(10-11-24(31)26(21)36-44(40,41)17-19(2)42-3)27(18)43-28-23(7-4-13-32-28)25-12-14-33-29(35-25)34-20-6-5-15-37(16-20)30(38)39/h4,7-14,19-20,36H,5-6,15-17H2,1-3H3,(H,38,39)(H,33,34,35)/t19-,20?/m0/s1.

What are the key properties of 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 624.70 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[6-fluoro-5-[[(2S)-2-methoxypropyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).