2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile

C26H29FN6O — CID 60508543

IUPAC2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(c4cccc(F)c4C#N)CC3)c12
InChIInChI=1S/C26H29FN6O/c1-16-23-18(14-21(17-8-9-17)29-24(23)33(30-16)26(2,3)4)25(34)32-12-10-31(11-13-32)22-7-5-6-20(27)19(22)15-28/h5-7,14,17H,8-13H2,1-4H3
InChIKeyXPMASZDJZDCUBQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.35
Rot. Bonds3

About 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile

2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 60508543) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID60508543
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(c4cccc(F)c4C#N)CC3)c12
InChIInChI=1S/C26H29FN6O/c1-16-23-18(14-21(17-8-9-17)29-24(23)33(30-16)26(2,3)4)25(34)32-12-10-31(11-13-32)22-7-5-6-20(27)19(22)15-28/h5-7,14,17H,8-13H2,1-4H3
InChIKeyXPMASZDJZDCUBQ-UHFFFAOYSA-N
XLogP4.35
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55760504
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78884160
1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55915693
1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126782752
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55761507
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
CID 119639343
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398868
3-[1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 46490547
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 60510310
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126791104
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
1-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 34840370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile (CID 60508543) is 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(c4cccc(F)c4C#N)CC3)c12.
What is the InChIKey of 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is XPMASZDJZDCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-16-23-18(14-21(17-8-9-17)29-24(23)33(30-16)26(2,3)4)25(34)32-12-10-31(11-13-32)22-7-5-6-20(27)19(22)15-28/h5-7,14,17H,8-13H2,1-4H3.
What are the key properties of 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 460.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 60508543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).