6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid

C20H12F5N3O4 — CID 71144018

IUPAC6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1
InChIKeyQEBYISWYMFIXOZ-INIZCTEOSA-N
MW453.32 g/mol
LogP3.87
Rot. Bonds6

About 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid

6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 71144018) has the molecular formula C20H12F5N3O4 and a molecular weight of 453.32 g/mol. Its IUPAC name is 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID71144018
Molecular FormulaC20H12F5N3O4
Molecular Weight453.32 g/mol
Exact Mass453.07
IUPAC Name6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1
InChIKeyQEBYISWYMFIXOZ-INIZCTEOSA-N
XLogP3.87
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 71144018) is 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1.
What is the InChIKey of 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is QEBYISWYMFIXOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 453.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71144018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).