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

C34H30FN7O5S — CID 135326884

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

3-[[4-[2-[5-[(3-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326884) has the molecular formula C34H30FN7O5S and a molecular weight of 667.72 g/mol. Its IUPAC name is 3-[[4-[2-[5-[(3-cyanophenyl)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-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326884
• Molecular Formula: C34H30FN7O5S
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.20
• IUPAC Name: 3-[[4-[2-[5-[(3-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3cccc(C#N)c3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C34H30FN7O5S/c1-21-9-10-25-26(11-12-28(35)30(25)41-48(45,46)20-23-6-2-5-22(17-23)18-36)31(21)47-32-27(8-3-14-37-32)29-13-15-38-33(40-29)39-24-7-4-16-42(19-24)34(43)44/h2-3,5-6,8-15,17,24,41H,4,7,16,19-20H2,1H3,(H,43,44)(H,38,39,40)
• InChIKey: FRXBEPSHFQNFRC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 170.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-[(3-cyanophenyl)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-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326884) is 3-[[4-[2-[5-[(3-cyanophenyl)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-cyanophenyl)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-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)Cc3cccc(C#N)c3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

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

The InChIKey is FRXBEPSHFQNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O5S/c1-21-9-10-25-26(11-12-28(35)30(25)41-48(45,46)20-23-6-2-5-22(17-23)18-36)31(21)47-32-27(8-3-14-37-32)29-13-15-38-33(40-29)39-24-7-4-16-42(19-24)34(43)44/h2-3,5-6,8-15,17,24,41H,4,7,16,19-20H2,1H3,(H,43,44)(H,38,39,40).

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

3-[[4-[2-[5-[(3-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 667.72 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-[(3-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).