N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine

C23H13F6N5 — CID 147004153

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Nc2nnc(-c3ccc4c(c3)CN=N4)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13F6N5/c24-22(25,26)14-8-15(23(27,28)29)10-16(9-14)31-21-18-4-2-1-3-17(18)20(33-34-21)12-5-6-19-13(7-12)11-30-32-19/h1-10H,11H2,(H,31,34)
InChIKeyASPOKAYJIWPOPM-UHFFFAOYSA-N
MW473.38 g/mol
LogP7.68
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine (PubChem CID 147004153) has the molecular formula C23H13F6N5 and a molecular weight of 473.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine
PubChem CID147004153
Molecular FormulaC23H13F6N5
Molecular Weight473.38 g/mol
Exact Mass473.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine
SMILESFC(F)(F)c1cc(Nc2nnc(-c3ccc4c(c3)CN=N4)c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13F6N5/c24-22(25,26)14-8-15(23(27,28)29)10-16(9-14)31-21-18-4-2-1-3-17(18)20(33-34-21)12-5-6-19-13(7-12)11-30-32-19/h1-10H,11H2,(H,31,34)
InChIKeyASPOKAYJIWPOPM-UHFFFAOYSA-N
XLogP7.68
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine (CID 147004153) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine is FC(F)(F)c1cc(Nc2nnc(-c3ccc4c(c3)CN=N4)c3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine?
The InChIKey is ASPOKAYJIWPOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6N5/c24-22(25,26)14-8-15(23(27,28)29)10-16(9-14)31-21-18-4-2-1-3-17(18)20(33-34-21)12-5-6-19-13(7-12)11-30-32-19/h1-10H,11H2,(H,31,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine has a molecular weight of 473.38 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine is sourced from PubChem (CID 147004153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).