[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate

C15H10F4N8O3 — CID 175413082

IUPAC[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate
SMILESCn1nnc(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)c(F)n2)c1OC(N)=O
InChIInChI=1S/C15H10F4N8O3/c1-27-12(30-14(20)29)9(25-26-27)7-2-3-8(10(16)23-7)24-11(28)6-4-21-13(22-5-6)15(17,18)19/h2-5H,1H3,(H2,20,29)(H,24,28)
InChIKeyOGFUAZBHPSTQPY-UHFFFAOYSA-N
MW426.29 g/mol
LogP1.53
Rot. Bonds4

About [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate

[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate (PubChem CID 175413082) has the molecular formula C15H10F4N8O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate.

Molecular Properties

Compound Name[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate
PubChem CID175413082
Molecular FormulaC15H10F4N8O3
Molecular Weight426.29 g/mol
Exact Mass426.08
IUPAC Name[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate
SMILESCn1nnc(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)c(F)n2)c1OC(N)=O
InChIInChI=1S/C15H10F4N8O3/c1-27-12(30-14(20)29)9(25-26-27)7-2-3-8(10(16)23-7)24-11(28)6-4-21-13(22-5-6)15(17,18)19/h2-5H,1H3,(H2,20,29)(H,24,28)
InChIKeyOGFUAZBHPSTQPY-UHFFFAOYSA-N
XLogP1.53
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl] carbamate
CID 175412710
[3-methyl-5-[5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-pyridinyl]triazol-4-yl] carbamate
CID 175412676
5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
CID 162377630
[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl] carbamate
CID 175412702
[5-[5-[(2,3-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-3-methyltriazol-4-yl] carbamate
CID 175412728
N-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91649769
N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride
CID 166108743
2-tert-butyl-N-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]pyrimidine-5-carboxamide
CID 46964112
N-(2-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 110833900
N-(3-ethyl-4-fluorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 136542110
N-(6-chloropyrazin-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 86817104
N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 155448913

Frequently Asked Questions

What is the IUPAC name of [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate?
The IUPAC name of [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate (CID 175413082) is [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate.
What is the SMILES notation for [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate?
The canonical SMILES for [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate is Cn1nnc(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)c(F)n2)c1OC(N)=O.
What is the InChIKey of [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate?
The InChIKey is OGFUAZBHPSTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N8O3/c1-27-12(30-14(20)29)9(25-26-27)7-2-3-8(10(16)23-7)24-11(28)6-4-21-13(22-5-6)15(17,18)19/h2-5H,1H3,(H2,20,29)(H,24,28).
What are the key properties of [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate?
[5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate has a molecular weight of 426.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-fluoro-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl] carbamate is sourced from PubChem (CID 175413082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).