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

C27H22F3N5O2 — CID 165410924

IUPAC2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H22F3N5O2/c1-34-14-31-33-25(34)19-5-3-2-4-18(19)17-10-23(16-6-7-16)32-24(11-17)35-12-21-20(26(35)37)8-15(13-36)9-22(21)27(28,29)30/h2-5,8-11,14,16,36H,6-7,12-13H2,1H3
InChIKeyUFXCQKMKOQYTAE-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.09
Rot. Bonds5

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

2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410924) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410924
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H22F3N5O2/c1-34-14-31-33-25(34)19-5-3-2-4-18(19)17-10-23(16-6-7-16)32-24(11-17)35-12-21-20(26(35)37)8-15(13-36)9-22(21)27(28,29)30/h2-5,8-11,14,16,36H,6-7,12-13H2,1H3
InChIKeyUFXCQKMKOQYTAE-UHFFFAOYSA-N
XLogP5.09
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410924) is 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1ccccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UFXCQKMKOQYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-34-14-31-33-25(34)19-5-3-2-4-18(19)17-10-23(16-6-7-16)32-24(11-17)35-12-21-20(26(35)37)8-15(13-36)9-22(21)27(28,29)30/h2-5,8-11,14,16,36H,6-7,12-13H2,1H3.
What are the key properties of 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 505.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).