N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide

C22H23F3N6O3S — CID 135387602

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(S(=O)(=O)CCC(F)(F)F)C3)n1
InChIInChI=1S/C22H23F3N6O3S/c1-14(2)31-13-26-29-20(31)18-4-3-5-19(27-18)28-21(32)15-6-7-16-11-30(12-17(16)10-15)35(33,34)9-8-22(23,24)25/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,27,28,32)
InChIKeyOQTBEXRUIWVATH-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.77
Rot. Bonds7

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 135387602) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide
PubChem CID135387602
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(S(=O)(=O)CCC(F)(F)F)C3)n1
InChIInChI=1S/C22H23F3N6O3S/c1-14(2)31-13-26-29-20(31)18-4-3-5-19(27-18)28-21(32)15-6-7-16-11-30(12-17(16)10-15)35(33,34)9-8-22(23,24)25/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,27,28,32)
InChIKeyOQTBEXRUIWVATH-UHFFFAOYSA-N
XLogP3.77
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 155384071
CID 155384071
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 50995160
N-cyclopropyl-3-fluoro-5-[3-[2-(methanesulfonamido)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 59320156
2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100
2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluorobutan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384097
2-fluoro-N-(6-(4-(4-fluorophenyl-1-(3-sulfamoylpropyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl) isonicotinamide
CID 118545285
US11142525, Example 180
CID 146634528
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134136917
2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134141475

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide (CID 135387602) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(S(=O)(=O)CCC(F)(F)F)C3)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is OQTBEXRUIWVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-14(2)31-13-26-29-20(31)18-4-3-5-19(27-18)28-21(32)15-6-7-16-11-30(12-17(16)10-15)35(33,34)9-8-22(23,24)25/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,27,28,32).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 135387602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).