N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H24BrF3N4O3 — CID 44526232

IUPACN-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23BrN4O.C2HF3O2/c24-19-7-9-20(10-8-19)26-22-11-6-18(14-25-22)23(29)27-21-12-13-28(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-11,14,21H,12-13,15-16H2,(H,25,26)(H,27,29);(H,6,7)
InChIKeyGXNYWZIFJPPYON-UHFFFAOYSA-N
MW565.39 g/mol
LogP5.23
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526232) has the molecular formula C25H24BrF3N4O3 and a molecular weight of 565.39 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526232
Molecular FormulaC25H24BrF3N4O3
Molecular Weight565.39 g/mol
Exact Mass564.10
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23BrN4O.C2HF3O2/c24-19-7-9-20(10-8-19)26-22-11-6-18(14-25-22)23(29)27-21-12-13-28(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-11,14,21H,12-13,15-16H2,(H,25,26)(H,27,29);(H,6,7)
InChIKeyGXNYWZIFJPPYON-UHFFFAOYSA-N
XLogP5.23
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.39
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526232) is N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXNYWZIFJPPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O.C2HF3O2/c24-19-7-9-20(10-8-19)26-22-11-6-18(14-25-22)23(29)27-21-12-13-28(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-11,14,21H,12-13,15-16H2,(H,25,26)(H,27,29);(H,6,7).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-6-(4-bromoanilino)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).