N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C21H17F3N4O2 — CID 172888637

IUPACN-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCc2cc(NC(=O)c3c[nH]c4ncc(C(F)(F)F)cc34)ccc2C1
InChIInChI=1S/C21H17F3N4O2/c1-2-18(29)28-6-5-12-7-15(4-3-13(12)11-28)27-20(30)17-10-26-19-16(17)8-14(9-25-19)21(22,23)24/h2-4,7-10H,1,5-6,11H2,(H,25,26)(H,27,30)
InChIKeyRIGZPYLQRJOQDD-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.90
Rot. Bonds3

About N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 172888637) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID172888637
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCc2cc(NC(=O)c3c[nH]c4ncc(C(F)(F)F)cc34)ccc2C1
InChIInChI=1S/C21H17F3N4O2/c1-2-18(29)28-6-5-12-7-15(4-3-13(12)11-28)27-20(30)17-10-26-19-16(17)8-14(9-25-19)21(22,23)24/h2-4,7-10H,1,5-6,11H2,(H,25,26)(H,27,30)
InChIKeyRIGZPYLQRJOQDD-UHFFFAOYSA-N
XLogP3.90
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 171473778
N-(2,3-dihydro-1H-inden-5-yl)-5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 10193872
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110
2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 172889234
2-propan-2-yl-N-(6-prop-2-enoyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide
CID 172888003
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166362983
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
6-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166362984
1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
CID 166130038
N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 161065421

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 172888637) is N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCc2cc(NC(=O)c3c[nH]c4ncc(C(F)(F)F)cc34)ccc2C1.
What is the InChIKey of N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is RIGZPYLQRJOQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-2-18(29)28-6-5-12-7-15(4-3-13(12)11-28)27-20(30)17-10-26-19-16(17)8-14(9-25-19)21(22,23)24/h2-4,7-10H,1,5-6,11H2,(H,25,26)(H,27,30).
What are the key properties of N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 172888637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).