6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C22H20FN3O3 — CID 109158733

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C22H20FN3O3/c23-17-4-1-15(2-5-17)9-10-24-22(27)16-3-8-21(25-14-16)26-18-6-7-19-20(13-18)29-12-11-28-19/h1-8,13-14H,9-12H2,(H,24,27)(H,25,26)
InChIKeyKLPLWRBHKBIUIM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.71
Rot. Bonds6

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 109158733) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID109158733
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C22H20FN3O3/c23-17-4-1-15(2-5-17)9-10-24-22(27)16-3-8-21(25-14-16)26-18-6-7-19-20(13-18)29-12-11-28-19/h1-8,13-14H,9-12H2,(H,24,27)(H,25,26)
InChIKeyKLPLWRBHKBIUIM-UHFFFAOYSA-N
XLogP3.71
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 1432044
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluoroanilino)pyridine-3-carboxamide
CID 109163283
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154509
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109157029
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113036236
6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109158969
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
6-(3,4-difluoroanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158344
N-[2-(4-fluorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62237222
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157207
N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163738

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 109158733) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is O=C(NCCc1ccc(F)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is KLPLWRBHKBIUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-17-4-1-15(2-5-17)9-10-24-22(27)16-3-8-21(25-14-16)26-18-6-7-19-20(13-18)29-12-11-28-19/h1-8,13-14H,9-12H2,(H,24,27)(H,25,26).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109158733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).