N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide

C20H26N6O3 — CID 160599108

IUPACN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide
SMILESCOCCC(C)n1cc(C(=O)Nc2cc3cc(C(=O)C(C)(C)C)[nH]c3cn2)nn1
InChIInChI=1S/C20H26N6O3/c1-12(6-7-29-5)26-11-16(24-25-26)19(28)23-17-9-13-8-14(18(27)20(2,3)4)22-15(13)10-21-17/h8-12,22H,6-7H2,1-5H3,(H,21,23,28)
InChIKeyREAOQQUEWRBGBN-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide

N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide (PubChem CID 160599108) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide
PubChem CID160599108
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide
SMILESCOCCC(C)n1cc(C(=O)Nc2cc3cc(C(=O)C(C)(C)C)[nH]c3cn2)nn1
InChIInChI=1S/C20H26N6O3/c1-12(6-7-29-5)26-11-16(24-25-26)19(28)23-17-9-13-8-14(18(27)20(2,3)4)22-15(13)10-21-17/h8-12,22H,6-7H2,1-5H3,(H,21,23,28)
InChIKeyREAOQQUEWRBGBN-UHFFFAOYSA-N
XLogP3.23
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-(4-methoxybutan-2-yloxy)benzamide
CID 130468392
N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-hydroxybenzamide
CID 58409030
N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)-2H-triazol-1-ium-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
CID 158007366
N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
CID 159008197
methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
CID 103108011
2-(5,5-dimethylhexan-2-ylcarbamoyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 156715457
3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propanoic acid
CID 107461015
[4-[[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate;[4-[[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 160675096
N-(3-methoxypropyl)-1-[(1R)-1-(4-methylphenyl)ethyl]triazole-4-carboxamide
CID 7442853
N-[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
CID 130464672
5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 175877635
N-[2-(2,2-dimethylpropanoyl)indolizin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
CID 130464671

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide?
The IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide (CID 160599108) is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide is COCCC(C)n1cc(C(=O)Nc2cc3cc(C(=O)C(C)(C)C)[nH]c3cn2)nn1.
What is the InChIKey of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide?
The InChIKey is REAOQQUEWRBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12(6-7-29-5)26-11-16(24-25-26)19(28)23-17-9-13-8-14(18(27)20(2,3)4)22-15(13)10-21-17/h8-12,22H,6-7H2,1-5H3,(H,21,23,28).
What are the key properties of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide?
N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-(4-methoxybutan-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 160599108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).