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

C19H12ClF2N3O3 — CID 54577525

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-10-4-12(8-23-7-10)18(26)25-17-3-2-11(9-24-17)13-5-15-16(6-14(13)20)28-19(21,22)27-15/h2-9H,1H3,(H,24,25,26)
InChIKeyHFFLWAGXLTWQKL-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.68
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide (PubChem CID 54577525) has the molecular formula C19H12ClF2N3O3 and a molecular weight of 403.77 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide
PubChem CID54577525
Molecular FormulaC19H12ClF2N3O3
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-10-4-12(8-23-7-10)18(26)25-17-3-2-11(9-24-17)13-5-15-16(6-14(13)20)28-19(21,22)27-15/h2-9H,1H3,(H,24,25,26)
InChIKeyHFFLWAGXLTWQKL-UHFFFAOYSA-N
XLogP4.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide (CID 54577525) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide?
The InChIKey is HFFLWAGXLTWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3/c1-10-4-12(8-23-7-10)18(26)25-17-3-2-11(9-24-17)13-5-15-16(6-14(13)20)28-19(21,22)27-15/h2-9H,1H3,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide has a molecular weight of 403.77 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 54577525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).