N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide

C22H22FN3O2 — CID 53007148

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2occc2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O2/c23-16-6-8-17(9-7-16)25-21-18-11-13-28-20(18)14-19(26-21)22(27)24-12-10-15-4-2-1-3-5-15/h4,6-9,11,13-14H,1-3,5,10,12H2,(H,24,27)(H,25,26)
InChIKeyJHJKDXCRTLTUQB-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.33
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide (PubChem CID 53007148) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide
PubChem CID53007148
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2occc2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O2/c23-16-6-8-17(9-7-16)25-21-18-11-13-28-20(18)14-19(26-21)22(27)24-12-10-15-4-2-1-3-5-15/h4,6-9,11,13-14H,1-3,5,10,12H2,(H,24,27)(H,25,26)
InChIKeyJHJKDXCRTLTUQB-UHFFFAOYSA-N
XLogP5.33
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide (CID 53007148) is N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide is O=C(NCCC1=CCCCC1)c1cc2occc2c(Nc2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide?
The InChIKey is JHJKDXCRTLTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-16-6-8-17(9-7-16)25-21-18-11-13-28-20(18)14-19(26-21)22(27)24-12-10-15-4-2-1-3-5-15/h4,6-9,11,13-14H,1-3,5,10,12H2,(H,24,27)(H,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluoroanilino)furo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 53007148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).