3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide

C21H10Cl2F2N2O4 — CID 58487532

IUPAC3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1oc2ccccc2c1Cl
InChIInChI=1S/C21H10Cl2F2N2O4/c22-13-8-16-15(30-21(24,25)31-16)7-12(13)10-5-6-17(26-9-10)27-20(28)19-18(23)11-3-1-2-4-14(11)29-19/h1-9H,(H,26,27,28)
InChIKeyZUFHUWCJEKEECB-UHFFFAOYSA-N
MW463.22 g/mol
LogP6.38
Rot. Bonds3

About 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide

3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide (PubChem CID 58487532) has the molecular formula C21H10Cl2F2N2O4 and a molecular weight of 463.22 g/mol. Its IUPAC name is 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
PubChem CID58487532
Molecular FormulaC21H10Cl2F2N2O4
Molecular Weight463.22 g/mol
Exact Mass462.00
IUPAC Name3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1oc2ccccc2c1Cl
InChIInChI=1S/C21H10Cl2F2N2O4/c22-13-8-16-15(30-21(24,25)31-16)7-12(13)10-5-6-17(26-9-10)27-20(28)19-18(23)11-3-1-2-4-14(11)29-19/h1-9H,(H,26,27,28)
InChIKeyZUFHUWCJEKEECB-UHFFFAOYSA-N
XLogP6.38
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.22
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide (CID 58487532) is 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1oc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The InChIKey is ZUFHUWCJEKEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F2N2O4/c22-13-8-16-15(30-21(24,25)31-16)7-12(13)10-5-6-17(26-9-10)27-20(28)19-18(23)11-3-1-2-4-14(11)29-19/h1-9H,(H,26,27,28).
What are the key properties of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide has a molecular weight of 463.22 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58487532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).