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

C33H29F3N6O5S — CID 175025391

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

(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175025391) has the molecular formula C33H29F3N6O5S and a molecular weight of 678.69 g/mol. Its IUPAC name is (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175025391
• Molecular Formula: C33H29F3N6O5S
• Molecular Weight: 678.69 g/mol
• Exact Mass: 678.19
• IUPAC Name: (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)O)C2)n1
• InChI: InChI=1S/C33H29F3N6O5S/c1-19-8-9-23-24(10-11-27(36)29(23)41-48(45,46)18-20-5-2-3-7-26(20)35)30(19)47-31-25(6-4-13-37-31)28-12-14-38-32(40-28)39-22-15-21(34)16-42(17-22)33(43)44/h2-14,21-22,41H,15-18H2,1H3,(H,43,44)(H,38,39,40)/t21-,22-/m1/s1
• InChIKey: YBGJEZBFHJCUBB-FGZHOGPDSA-N
• XLogP: 6.51
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 175025391) is (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)O)C2)n1.

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

The InChIKey is YBGJEZBFHJCUBB-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H29F3N6O5S/c1-19-8-9-23-24(10-11-27(36)29(23)41-48(45,46)18-20-5-2-3-7-26(20)35)30(19)47-31-25(6-4-13-37-31)28-12-14-38-32(40-28)39-22-15-21(34)16-42(17-22)33(43)44/h2-14,21-22,41H,15-18H2,1H3,(H,43,44)(H,38,39,40)/t21-,22-/m1/s1.

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

(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 678.69 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175025391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).