[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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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).