2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide

C23H25FN6O3 — CID 158597616

IUPAC2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4[C@H](C)CO)n3)cc2C1
InChIInChI=1S/C23H25FN6O3/c1-3-5-21(32)29-10-15-8-17(18(24)9-16(15)11-29)23(33)27-20-7-4-6-19(26-20)22-28-25-13-30(22)14(2)12-31/h4,6-9,13-14,31H,3,5,10-12H2,1-2H3,(H,26,27,33)/t14-/m1/s1
InChIKeyHVFQNBOMCHCZPS-CQSZACIVSA-N
MW452.49 g/mol
LogP2.93
Rot. Bonds7

About 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide

2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 158597616) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID158597616
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4[C@H](C)CO)n3)cc2C1
InChIInChI=1S/C23H25FN6O3/c1-3-5-21(32)29-10-15-8-17(18(24)9-16(15)11-29)23(33)27-20-7-4-6-19(26-20)22-28-25-13-30(22)14(2)12-31/h4,6-9,13-14,31H,3,5,10-12H2,1-2H3,(H,26,27,33)/t14-/m1/s1
InChIKeyHVFQNBOMCHCZPS-CQSZACIVSA-N
XLogP2.93
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (CID 158597616) is 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide is CCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4[C@H](C)CO)n3)cc2C1.
What is the InChIKey of 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is HVFQNBOMCHCZPS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-3-5-21(32)29-10-15-8-17(18(24)9-16(15)11-29)23(33)27-20-7-4-6-19(26-20)22-28-25-13-30(22)14(2)12-31/h4,6-9,13-14,31H,3,5,10-12H2,1-2H3,(H,26,27,33)/t14-/m1/s1.
What are the key properties of 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 158597616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).