tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine

C27H22F8N6O2 — CID 159742334

IUPACtert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C16H15F4N3O2.C11H7F4N3/c1-15(2,3)25-14(24)23-12-5-4-11(22-13(12)16(18,19)20)9-6-10(17)8-21-7-9;12-7-3-6(4-17-5-7)9-2-1-8(16)10(18-9)11(13,14)15/h4-8H,1-3H3,(H,23,24);1-5H,16H2
InChIKeyNCPRUIVJLHXCAR-UHFFFAOYSA-N
MW614.50 g/mol
LogP7.53
Rot. Bonds3

About tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine

tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine (PubChem CID 159742334) has the molecular formula C27H22F8N6O2 and a molecular weight of 614.50 g/mol. Its IUPAC name is tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Nametert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine
PubChem CID159742334
Molecular FormulaC27H22F8N6O2
Molecular Weight614.50 g/mol
Exact Mass614.17
IUPAC Nametert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C16H15F4N3O2.C11H7F4N3/c1-15(2,3)25-14(24)23-12-5-4-11(22-13(12)16(18,19)20)9-6-10(17)8-21-7-9;12-7-3-6(4-17-5-7)9-2-1-8(16)10(18-9)11(13,14)15/h4-8H,1-3H3,(H,23,24);1-5H,16H2
InChIKeyNCPRUIVJLHXCAR-UHFFFAOYSA-N
XLogP7.53
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.50
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine (CID 159742334) is tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine is CC(C)(C)OC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine?
The InChIKey is NCPRUIVJLHXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O2.C11H7F4N3/c1-15(2,3)25-14(24)23-12-5-4-11(22-13(12)16(18,19)20)9-6-10(17)8-21-7-9;12-7-3-6(4-17-5-7)9-2-1-8(16)10(18-9)11(13,14)15/h4-8H,1-3H3,(H,23,24);1-5H,16H2.
What are the key properties of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine?
tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine has a molecular weight of 614.50 g/mol, XLogP of 7.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate;6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 159742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).