6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid

C21H32N4O3 — CID 119352167

IUPAC6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NCCCCCC(=O)O)c12
InChIInChI=1S/C21H32N4O3/c1-13(2)16-12-15(20(28)22-11-9-7-8-10-17(26)27)18-14(3)24-25(19(18)23-16)21(4,5)6/h12-13H,7-11H2,1-6H3,(H,22,28)(H,26,27)
InChIKeyVMQUJDWRDNGCMR-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.99
Rot. Bonds8

About 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid

6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid (PubChem CID 119352167) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
PubChem CID119352167
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NCCCCCC(=O)O)c12
InChIInChI=1S/C21H32N4O3/c1-13(2)16-12-15(20(28)22-11-9-7-8-10-17(26)27)18-14(3)24-25(19(18)23-16)21(4,5)6/h12-13H,7-11H2,1-6H3,(H,22,28)(H,26,27)
InChIKeyVMQUJDWRDNGCMR-UHFFFAOYSA-N
XLogP3.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119628648
1-tert-butyl-N-[2-(ethylamino)ethyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119507495
1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55956631
(2R)-2-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119368591
(2S)-2-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359811
1-tert-butyl-3-methyl-6-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 119536214
1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55878029
1-tert-butyl-N-(1-hydroxypropan-2-yl)-N,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 109388394
N-(3-acetamidopropyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 38452878
1-tert-butyl-N-[5-(ethylcarbamoyl)-2-methylphenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55782732
1-tert-butyl-3-methyl-6-propan-2-yl-N-(2,4,6-trimethyl-3-pyridinyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 78884878
N-(1-amino-2-cyclopropylpropan-2-yl)-1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119574445

Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid (CID 119352167) is 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NCCCCCC(=O)O)c12.
What is the InChIKey of 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The InChIKey is VMQUJDWRDNGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-13(2)16-12-15(20(28)22-11-9-7-8-10-17(26)27)18-14(3)24-25(19(18)23-16)21(4,5)6/h12-13H,7-11H2,1-6H3,(H,22,28)(H,26,27).
What are the key properties of 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid has a molecular weight of 388.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119352167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).