3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C31H31F3N6O5S — CID 135327835

About 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327835) has the molecular formula C31H31F3N6O5S and a molecular weight of 656.69 g/mol. Its IUPAC name is 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327835
• Molecular Formula: C31H31F3N6O5S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.20
• IUPAC Name: 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)CC3CC(F)(F)C3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C31H31F3N6O5S/c1-18-6-7-21-22(8-9-24(32)26(21)39-46(43,44)17-19-14-31(33,34)15-19)27(18)45-28-23(5-2-11-35-28)25-10-12-36-29(38-25)37-20-4-3-13-40(16-20)30(41)42/h2,5-12,19-20,39H,3-4,13-17H2,1H3,(H,41,42)(H,36,37,38)
• InChIKey: VQDZVMWSBMMARX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327835) is 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)CC3CC(F)(F)C3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

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

The InChIKey is VQDZVMWSBMMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O5S/c1-18-6-7-21-22(8-9-24(32)26(21)39-46(43,44)17-19-14-31(33,34)15-19)27(18)45-28-23(5-2-11-35-28)25-10-12-36-29(38-25)37-20-4-3-13-40(16-20)30(41)42/h2,5-12,19-20,39H,3-4,13-17H2,1H3,(H,41,42)(H,36,37,38).

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

3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 656.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).