N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H16ClFN4O — CID 22055269

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C20H16ClFN4O/c1-13-7-8-26-19(13)20(23-12-24-26)25-16-5-6-18(17(21)10-16)27-11-14-3-2-4-15(22)9-14/h2-10,12H,11H2,1H3,(H,23,24,25)
InChIKeyUXFJZTSGDOCCSL-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.15
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22055269) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22055269
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C20H16ClFN4O/c1-13-7-8-26-19(13)20(23-12-24-26)25-16-5-6-18(17(21)10-16)27-11-14-3-2-4-15(22)9-14/h2-10,12H,11H2,1H3,(H,23,24,25)
InChIKeyUXFJZTSGDOCCSL-UHFFFAOYSA-N
XLogP5.15
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22055269) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UXFJZTSGDOCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-13-7-8-26-19(13)20(23-12-24-26)25-16-5-6-18(17(21)10-16)27-11-14-3-2-4-15(22)9-14/h2-10,12H,11H2,1H3,(H,23,24,25).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 382.83 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).