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

C18H9Cl2F2N3O3 — CID 54576451

IUPAC2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccnc1Cl
InChIInChI=1S/C18H9Cl2F2N3O3/c19-12-7-14-13(27-18(21,22)28-14)6-11(12)9-3-4-15(24-8-9)25-17(26)10-2-1-5-23-16(10)20/h1-8H,(H,24,25,26)
InChIKeyJHEQBKJQDPKKIO-UHFFFAOYSA-N
MW424.19 g/mol
LogP5.02
Rot. Bonds3

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

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 54576451) has the molecular formula C18H9Cl2F2N3O3 and a molecular weight of 424.19 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide
PubChem CID54576451
Molecular FormulaC18H9Cl2F2N3O3
Molecular Weight424.19 g/mol
Exact Mass423.00
IUPAC Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccnc1Cl
InChIInChI=1S/C18H9Cl2F2N3O3/c19-12-7-14-13(27-18(21,22)28-14)6-11(12)9-3-4-15(24-8-9)25-17(26)10-2-1-5-23-16(10)20/h1-8H,(H,24,25,26)
InChIKeyJHEQBKJQDPKKIO-UHFFFAOYSA-N
XLogP5.02
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.19
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide (CID 54576451) is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is JHEQBKJQDPKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F2N3O3/c19-12-7-14-13(27-18(21,22)28-14)6-11(12)9-3-4-15(24-8-9)25-17(26)10-2-1-5-23-16(10)20/h1-8H,(H,24,25,26).
What are the key properties of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 424.19 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 54576451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).