1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C22H19N5O3 — CID 138569314

IUPAC1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESC[C@H]1[C@@H]2[C@H]1[C@@](O)(C#Cc1cccc(-n3nc(C(N)=O)c4cccnc43)c1)C(=O)N2C
InChIInChI=1S/C22H19N5O3/c1-12-16-18(12)26(2)21(29)22(16,30)9-8-13-5-3-6-14(11-13)27-20-15(7-4-10-24-20)17(25-27)19(23)28/h3-7,10-12,16,18,30H,1-2H3,(H2,23,28)/t12-,16+,18-,22+/m1/s1
InChIKeyZQGKPVAAJGRKAM-NQHOWWFJSA-N
MW401.43 g/mol
LogP0.71
Rot. Bonds2

About 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 138569314) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID138569314
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESC[C@H]1[C@@H]2[C@H]1[C@@](O)(C#Cc1cccc(-n3nc(C(N)=O)c4cccnc43)c1)C(=O)N2C
InChIInChI=1S/C22H19N5O3/c1-12-16-18(12)26(2)21(29)22(16,30)9-8-13-5-3-6-14(11-13)27-20-15(7-4-10-24-20)17(25-27)19(23)28/h3-7,10-12,16,18,30H,1-2H3,(H2,23,28)/t12-,16+,18-,22+/m1/s1
InChIKeyZQGKPVAAJGRKAM-NQHOWWFJSA-N
XLogP0.71
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-methylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 157302259
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 129155375
5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
CID 123999143
1-(3-ethynyl-5-methoxyphenyl)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793068
1-[3-fluoro-5-[2-[(3S)-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144792965
azane;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-3-carboxamide;methanol;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 159522616
(5S)-1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 129155378
methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 123442786
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxamide;methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
CID 162218835
1-[3-[2-(2-oxocyclopentyl)ethynyl]phenyl]indazole-3-carboxamide
CID 144793521
6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-c]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 158774078
azane;6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide;methyl 6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 158149834

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 138569314) is 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is C[C@H]1[C@@H]2[C@H]1[C@@](O)(C#Cc1cccc(-n3nc(C(N)=O)c4cccnc43)c1)C(=O)N2C.
What is the InChIKey of 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is ZQGKPVAAJGRKAM-NQHOWWFJSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-12-16-18(12)26(2)21(29)22(16,30)9-8-13-5-3-6-14(11-13)27-20-15(7-4-10-24-20)17(25-27)19(23)28/h3-7,10-12,16,18,30H,1-2H3,(H2,23,28)/t12-,16+,18-,22+/m1/s1.
What are the key properties of 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(1R,4R,5S,6R)-4-hydroxy-2,6-dimethyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 138569314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).