N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H18Cl2F2N4 — CID 178114478

IUPACN-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H18Cl2F2N4/c20-16-13(7-4-8-19(23)9-10-19)14(22)15-17(25-18(21)26-27(15)16)24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,24,25,26)
InChIKeySDESBYICMDORKP-UHFFFAOYSA-N
MW411.28 g/mol
LogP5.61
Rot. Bonds7

About N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114478) has the molecular formula C19H18Cl2F2N4 and a molecular weight of 411.28 g/mol. Its IUPAC name is N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114478
Molecular FormulaC19H18Cl2F2N4
Molecular Weight411.28 g/mol
Exact Mass410.09
IUPAC NameN-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H18Cl2F2N4/c20-16-13(7-4-8-19(23)9-10-19)14(22)15-17(25-18(21)26-27(15)16)24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,24,25,26)
InChIKeySDESBYICMDORKP-UHFFFAOYSA-N
XLogP5.61
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114478) is N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12.
What is the InChIKey of N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SDESBYICMDORKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2N4/c20-16-13(7-4-8-19(23)9-10-19)14(22)15-17(25-18(21)26-27(15)16)24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,24,25,26).
What are the key properties of N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 411.28 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).