N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide

C25H19FN6O — CID 91301462

IUPACN-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2nn3c(-c4ccccc4F)nnc3c3ccccc23)c1)C1CC1
InChIInChI=1S/C25H19FN6O/c26-21-11-4-3-10-20(21)24-30-29-23-19-9-2-1-8-18(19)22(31-32(23)24)27-16-6-5-7-17(14-16)28-25(33)15-12-13-15/h1-11,14-15H,12-13H2,(H,27,31)(H,28,33)
InChIKeyIYOBGYZLRQUIOK-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.18
Rot. Bonds5

About N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide

N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 91301462) has the molecular formula C25H19FN6O and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID91301462
Molecular FormulaC25H19FN6O
Molecular Weight438.47 g/mol
Exact Mass438.16
IUPAC NameN-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2nn3c(-c4ccccc4F)nnc3c3ccccc23)c1)C1CC1
InChIInChI=1S/C25H19FN6O/c26-21-11-4-3-10-20(21)24-30-29-23-19-9-2-1-8-18(19)22(31-32(23)24)27-16-6-5-7-17(14-16)28-25(33)15-12-13-15/h1-11,14-15H,12-13H2,(H,27,31)(H,28,33)
InChIKeyIYOBGYZLRQUIOK-UHFFFAOYSA-N
XLogP5.18
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide (CID 91301462) is N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(Nc2nn3c(-c4ccccc4F)nnc3c3ccccc23)c1)C1CC1.
What is the InChIKey of N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is IYOBGYZLRQUIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O/c26-21-11-4-3-10-20(21)24-30-29-23-19-9-2-1-8-18(19)22(31-32(23)24)27-16-6-5-7-17(14-16)28-25(33)15-12-13-15/h1-11,14-15H,12-13H2,(H,27,31)(H,28,33).
What are the key properties of N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 438.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 91301462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).