[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone

C21H12ClF3N2O2 — CID 11122582

IUPAC[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)oc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H12ClF3N2O2/c22-13-8-6-12(7-9-13)18(28)19-17(26)16-14(21(23,24)25)10-15(27-20(16)29-19)11-4-2-1-3-5-11/h1-10H,26H2
InChIKeyJVASPFAHSJEFRC-UHFFFAOYSA-N
MW416.79 g/mol
LogP5.98
Rot. Bonds3

About [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone

[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone (PubChem CID 11122582) has the molecular formula C21H12ClF3N2O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone
PubChem CID11122582
Molecular FormulaC21H12ClF3N2O2
Molecular Weight416.79 g/mol
Exact Mass416.05
IUPAC Name[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)oc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H12ClF3N2O2/c22-13-8-6-12(7-9-13)18(28)19-17(26)16-14(21(23,24)25)10-15(27-20(16)29-19)11-4-2-1-3-5-11/h1-10H,26H2
InChIKeyJVASPFAHSJEFRC-UHFFFAOYSA-N
XLogP5.98
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone (CID 11122582) is [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2)oc2nc(-c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is JVASPFAHSJEFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2/c22-13-8-6-12(7-9-13)18(28)19-17(26)16-14(21(23,24)25)10-15(27-20(16)29-19)11-4-2-1-3-5-11/h1-10H,26H2.
What are the key properties of [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone?
[3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 416.79 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-phenyl-4-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11122582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).