2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H19F3N6O2 — CID 171516015

IUPAC2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(CO)ccc1-c1cc(N)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H19F3N6O2/c1-32-12-29-31-22(32)17-7-13(11-34)5-6-15(17)14-8-20(28)30-21(9-14)33-10-18-16(23(33)35)3-2-4-19(18)24(25,26)27/h2-9,12,34H,10-11H2,1H3,(H2,28,30)
InChIKeyKYMLRNVTAVZKMY-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.80
Rot. Bonds4

About 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171516015) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID171516015
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(CO)ccc1-c1cc(N)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H19F3N6O2/c1-32-12-29-31-22(32)17-7-13(11-34)5-6-15(17)14-8-20(28)30-21(9-14)33-10-18-16(23(33)35)3-2-4-19(18)24(25,26)27/h2-9,12,34H,10-11H2,1H3,(H2,28,30)
InChIKeyKYMLRNVTAVZKMY-UHFFFAOYSA-N
XLogP3.80
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171516015) is 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cc(CO)ccc1-c1cc(N)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is KYMLRNVTAVZKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-32-12-29-31-22(32)17-7-13(11-34)5-6-15(17)14-8-20(28)30-21(9-14)33-10-18-16(23(33)35)3-2-4-19(18)24(25,26)27/h2-9,12,34H,10-11H2,1H3,(H2,28,30).
What are the key properties of 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 480.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171516015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).