methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate

C21H15ClFN3O3 — CID 86580517

IUPACmethyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIInChI=1S/C21H15ClFN3O3/c1-28-21(27)12-4-2-11(3-5-12)17-19-14(8-9-25-17)18(20(24)29-19)26-13-6-7-16(23)15(22)10-13/h2-10,26H,24H2,1H3
InChIKeyMTJLKSCTJBVREN-UHFFFAOYSA-N
MW411.82 g/mol
LogP5.40
Rot. Bonds4

About methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate

methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate (PubChem CID 86580517) has the molecular formula C21H15ClFN3O3 and a molecular weight of 411.82 g/mol. Its IUPAC name is methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate
PubChem CID86580517
Molecular FormulaC21H15ClFN3O3
Molecular Weight411.82 g/mol
Exact Mass411.08
IUPAC Namemethyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIInChI=1S/C21H15ClFN3O3/c1-28-21(27)12-4-2-11(3-5-12)17-19-14(8-9-25-17)18(20(24)29-19)26-13-6-7-16(23)15(22)10-13/h2-10,26H,24H2,1H3
InChIKeyMTJLKSCTJBVREN-UHFFFAOYSA-N
XLogP5.40
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.82
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate (CID 86580517) is methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate is COC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1.
What is the InChIKey of methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate?
The InChIKey is MTJLKSCTJBVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3/c1-28-21(27)12-4-2-11(3-5-12)17-19-14(8-9-25-17)18(20(24)29-19)26-13-6-7-16(23)15(22)10-13/h2-10,26H,24H2,1H3.
What are the key properties of methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate?
methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate has a molecular weight of 411.82 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-(3-chloro-4-fluoroanilino)furo[2,3-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 86580517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).