2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H24F3N5O2 — CID 139350930

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C23H24F3N5O2/c1-4-8-33-21-11-15(14(2)9-20-29-27-13-30(20)3)10-19(28-21)31-12-17-16(22(31)32)6-5-7-18(17)23(24,25)26/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3/t14-/m1/s1
InChIKeyWQKDYZIONZSAEY-CQSZACIVSA-N
MW459.47 g/mol
LogP4.52
Rot. Bonds7

About 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350930) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350930
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C23H24F3N5O2/c1-4-8-33-21-11-15(14(2)9-20-29-27-13-30(20)3)10-19(28-21)31-12-17-16(22(31)32)6-5-7-18(17)23(24,25)26/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3/t14-/m1/s1
InChIKeyWQKDYZIONZSAEY-CQSZACIVSA-N
XLogP4.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-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-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350930) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WQKDYZIONZSAEY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-4-8-33-21-11-15(14(2)9-20-29-27-13-30(20)3)10-19(28-21)31-12-17-16(22(31)32)6-5-7-18(17)23(24,25)26/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 459.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-propoxy-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).