3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine

C20H13FIN3O4 — CID 168945393

IUPAC3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine
SMILESNc1ncc(I)c2occ(-c3ccc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)c12
InChIInChI=1S/C20H13FIN3O4/c21-13-4-1-11(2-5-13)9-28-17-7-12(3-6-16(17)25(26)27)14-10-29-19-15(22)8-24-20(23)18(14)19/h1-8,10H,9H2,(H2,23,24)
InChIKeyKTSOFDKBTVWWKG-UHFFFAOYSA-N
MW505.24 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine

3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine (PubChem CID 168945393) has the molecular formula C20H13FIN3O4 and a molecular weight of 505.24 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine
PubChem CID168945393
Molecular FormulaC20H13FIN3O4
Molecular Weight505.24 g/mol
Exact Mass504.99
IUPAC Name3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine
SMILESNc1ncc(I)c2occ(-c3ccc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)c12
InChIInChI=1S/C20H13FIN3O4/c21-13-4-1-11(2-5-13)9-28-17-7-12(3-6-16(17)25(26)27)14-10-29-19-15(22)8-24-20(23)18(14)19/h1-8,10H,9H2,(H2,23,24)
InChIKeyKTSOFDKBTVWWKG-UHFFFAOYSA-N
XLogP5.31
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-7-methylfuro[3,2-c]pyridin-3-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfinamide
CID 168946023
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one
CID 15552066
5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 172698949
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine?
The IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine (CID 168945393) is 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine is Nc1ncc(I)c2occ(-c3ccc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)c12.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine?
The InChIKey is KTSOFDKBTVWWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FIN3O4/c21-13-4-1-11(2-5-13)9-28-17-7-12(3-6-16(17)25(26)27)14-10-29-19-15(22)8-24-20(23)18(14)19/h1-8,10H,9H2,(H2,23,24).
What are the key properties of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine?
3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine has a molecular weight of 505.24 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-7-iodofuro[3,2-c]pyridin-4-amine is sourced from PubChem (CID 168945393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).