1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one

C26H24F3N7O — CID 170386866

IUPAC1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c3c(N)nccc32)C[C@@H]1CC
InChIInChI=1S/C26H24F3N7O/c1-4-16-13-17(14-35(16)22(37)5-2)36-21-10-11-31-24(30)23(21)18(33-36)8-6-15-7-9-20-19(12-15)32-25(34(20)3)26(27,28)29/h5,7,9-12,16-17H,2,4,13-14H2,1,3H3,(H2,30,31)/t16-,17-/m0/s1
InChIKeyQSDQTDLRVYEKQL-IRXDYDNUSA-N
MW507.52 g/mol
LogP4.06
Rot. Bonds3

About 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170386866) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170386866
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c3c(N)nccc32)C[C@@H]1CC
InChIInChI=1S/C26H24F3N7O/c1-4-16-13-17(14-35(16)22(37)5-2)36-21-10-11-31-24(30)23(21)18(33-36)8-6-15-7-9-20-19(12-15)32-25(34(20)3)26(27,28)29/h5,7,9-12,16-17H,2,4,13-14H2,1,3H3,(H2,30,31)/t16-,17-/m0/s1
InChIKeyQSDQTDLRVYEKQL-IRXDYDNUSA-N
XLogP4.06
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one (CID 170386866) is 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c3c(N)nccc32)C[C@@H]1CC.
What is the InChIKey of 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QSDQTDLRVYEKQL-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-4-16-13-17(14-35(16)22(37)5-2)36-21-10-11-31-24(30)23(21)18(33-36)8-6-15-7-9-20-19(12-15)32-25(34(20)3)26(27,28)29/h5,7,9-12,16-17H,2,4,13-14H2,1,3H3,(H2,30,31)/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170386866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).