1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C22H18F3N5O2 — CID 129155375

IUPAC1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN1CC[C@@](C)(C#Cc2cc(-n3nc(C(N)=O)c4cccnc43)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H18F3N5O2/c1-21(7-9-29(2)20(21)32)6-5-13-10-14(22(23,24)25)12-15(11-13)30-19-16(4-3-8-27-19)17(28-30)18(26)31/h3-4,8,10-12H,7,9H2,1-2H3,(H2,26,31)/t21-/m1/s1
InChIKeyKDDPKNVGGFMKKT-OAQYLSRUSA-N
MW441.41 g/mol
LogP2.76
Rot. Bonds2

About 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 129155375) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID129155375
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCN1CC[C@@](C)(C#Cc2cc(-n3nc(C(N)=O)c4cccnc43)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H18F3N5O2/c1-21(7-9-29(2)20(21)32)6-5-13-10-14(22(23,24)25)12-15(11-13)30-19-16(4-3-8-27-19)17(28-30)18(26)31/h3-4,8,10-12H,7,9H2,1-2H3,(H2,26,31)/t21-/m1/s1
InChIKeyKDDPKNVGGFMKKT-OAQYLSRUSA-N
XLogP2.76
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 129155375) is 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is CN1CC[C@@](C)(C#Cc2cc(-n3nc(C(N)=O)c4cccnc43)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is KDDPKNVGGFMKKT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-21(7-9-29(2)20(21)32)6-5-13-10-14(22(23,24)25)12-15(11-13)30-19-16(4-3-8-27-19)17(28-30)18(26)31/h3-4,8,10-12H,7,9H2,1-2H3,(H2,26,31)/t21-/m1/s1.
What are the key properties of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 129155375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).