6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid

C17H11F4N5O2 — CID 90314867

IUPAC6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11F4N5O2/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21/h1-7H,8H2,(H,27,28)(H,24,25,26)
InChIKeyZUONKEMPOLYUOR-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.40
Rot. Bonds5

About 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid

6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid (PubChem CID 90314867) has the molecular formula C17H11F4N5O2 and a molecular weight of 393.30 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid
PubChem CID90314867
Molecular FormulaC17H11F4N5O2
Molecular Weight393.30 g/mol
Exact Mass393.08
IUPAC Name6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11F4N5O2/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21/h1-7H,8H2,(H,27,28)(H,24,25,26)
InChIKeyZUONKEMPOLYUOR-UHFFFAOYSA-N
XLogP3.40
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid (CID 90314867) is 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid?
The InChIKey is ZUONKEMPOLYUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O2/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21/h1-7H,8H2,(H,27,28)(H,24,25,26).
What are the key properties of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid?
6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid has a molecular weight of 393.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 90314867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).