2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H29FN6O2 — CID 162160958

IUPAC2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C26H29FN6O2/c1-4-6-23(34)32-12-10-16-14-19(27)18(13-17(16)15-32)25(35)29-21-8-5-7-20(28-21)24-31-30-22-9-11-26(2,3)33(22)24/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,28,29,35)
InChIKeyZMLZEUNSGBNIEK-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.10
Rot. Bonds5

About 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 162160958) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID162160958
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C26H29FN6O2/c1-4-6-23(34)32-12-10-16-14-19(27)18(13-17(16)15-32)25(35)29-21-8-5-7-20(28-21)24-31-30-22-9-11-26(2,3)33(22)24/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,28,29,35)
InChIKeyZMLZEUNSGBNIEK-UHFFFAOYSA-N
XLogP4.10
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157540
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
7-N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-N-ethyl-6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157955
2-N-ethyl-6-fluoro-7-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157745
2-butanoyl-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 149483145
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
2-methoxyethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155157737
N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157650
N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(pyridine-2-carbonyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155157633
2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157494
6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157405
5-(4-cyclopropylimidazol-1-yl)-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 142417486

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 162160958) is 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCCC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1.
What is the InChIKey of 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is ZMLZEUNSGBNIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-4-6-23(34)32-12-10-16-14-19(27)18(13-17(16)15-32)25(35)29-21-8-5-7-20(28-21)24-31-30-22-9-11-26(2,3)33(22)24/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3,(H,28,29,35).
What are the key properties of 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 162160958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).