1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C22H20F3N5O3 — CID 123960550

IUPAC1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cc(-n2nc(C(N)=O)c3cccnc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O3/c1-21(33,7-9-29(2)13-31)6-5-14-10-15(22(23,24)25)12-16(11-14)30-20-17(4-3-8-27-20)18(28-30)19(26)32/h3-4,8,10-13,33H,7,9H2,1-2H3,(H2,26,32)
InChIKeyYGRYVYMPKWBDSG-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.12
Rot. Bonds6

About 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 123960550) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID123960550
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1cc(-n2nc(C(N)=O)c3cccnc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O3/c1-21(33,7-9-29(2)13-31)6-5-14-10-15(22(23,24)25)12-16(11-14)30-20-17(4-3-8-27-20)18(28-30)19(26)32/h3-4,8,10-13,33H,7,9H2,1-2H3,(H2,26,32)
InChIKeyYGRYVYMPKWBDSG-UHFFFAOYSA-N
XLogP2.12
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123286225
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 129155375
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123989257
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
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 123960550) is 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is CN(C=O)CCC(C)(O)C#Cc1cc(-n2nc(C(N)=O)c3cccnc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is YGRYVYMPKWBDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-21(33,7-9-29(2)13-31)6-5-14-10-15(22(23,24)25)12-16(11-14)30-20-17(4-3-8-27-20)18(28-30)19(26)32/h3-4,8,10-13,33H,7,9H2,1-2H3,(H2,26,32).
What are the key properties of 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 123960550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).