N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

C25H18F3N3O5 — CID 117074334

IUPACN-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2ccncc2)c[nH]c1=O)C1Cc2c(ccc3ccccc23)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O3.C2HF3O2/c27-22-19(11-16(13-25-22)14-7-9-24-10-8-14)26-23(28)21-12-18-17-4-2-1-3-15(17)5-6-20(18)29-21;3-2(4,5)1(6)7/h1-11,13,21H,12H2,(H,25,27)(H,26,28);(H,6,7)
InChIKeySKYPRBPFCKEZFN-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.17
Rot. Bonds3

About N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074334) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074334
Molecular FormulaC25H18F3N3O5
Molecular Weight497.43 g/mol
Exact Mass497.12
IUPAC NameN-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2ccncc2)c[nH]c1=O)C1Cc2c(ccc3ccccc23)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N3O3.C2HF3O2/c27-22-19(11-16(13-25-22)14-7-9-24-10-8-14)26-23(28)21-12-18-17-4-2-1-3-15(17)5-6-20(18)29-21;3-2(4,5)1(6)7/h1-11,13,21H,12H2,(H,25,27)(H,26,28);(H,6,7)
InChIKeySKYPRBPFCKEZFN-UHFFFAOYSA-N
XLogP4.17
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 117074334) is N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)C1Cc2c(ccc3ccccc23)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKYPRBPFCKEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3.C2HF3O2/c27-22-19(11-16(13-25-22)14-7-9-24-10-8-14)26-23(28)21-12-18-17-4-2-1-3-15(17)5-6-20(18)29-21;3-2(4,5)1(6)7/h1-11,13,21H,12H2,(H,25,27)(H,26,28);(H,6,7).
What are the key properties of N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 497.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).