2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C14H13Cl2F2N5O — CID 178114530

IUPAC2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(F)CCc1c(F)c2c(NCc3ncco3)nc(Cl)nn2c1Cl
InChIInChI=1S/C14H13Cl2F2N5O/c1-7(17)2-3-8-10(18)11-13(20-6-9-19-4-5-24-9)21-14(16)22-23(11)12(8)15/h4-5,7H,2-3,6H2,1H3,(H,20,21,22)
InChIKeySVWVVRBWEXGBJE-UHFFFAOYSA-N
MW376.19 g/mol
LogP4.07
Rot. Bonds6

About 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114530) has the molecular formula C14H13Cl2F2N5O and a molecular weight of 376.19 g/mol. Its IUPAC name is 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114530
Molecular FormulaC14H13Cl2F2N5O
Molecular Weight376.19 g/mol
Exact Mass375.05
IUPAC Name2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(F)CCc1c(F)c2c(NCc3ncco3)nc(Cl)nn2c1Cl
InChIInChI=1S/C14H13Cl2F2N5O/c1-7(17)2-3-8-10(18)11-13(20-6-9-19-4-5-24-9)21-14(16)22-23(11)12(8)15/h4-5,7H,2-3,6H2,1H3,(H,20,21,22)
InChIKeySVWVVRBWEXGBJE-UHFFFAOYSA-N
XLogP4.07
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114530) is 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(F)CCc1c(F)c2c(NCc3ncco3)nc(Cl)nn2c1Cl.
What is the InChIKey of 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SVWVVRBWEXGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F2N5O/c1-7(17)2-3-8-10(18)11-13(20-6-9-19-4-5-24-9)21-14(16)22-23(11)12(8)15/h4-5,7H,2-3,6H2,1H3,(H,20,21,22).
What are the key properties of 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 376.19 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).