N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide

C22H19F2N5O4 — CID 11583341

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
SMILESCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C22H19F2N5O4/c1-25-21(31)29-19-10-13(8-9-26-19)12-27-16-5-3-2-4-15(16)20(30)28-14-6-7-17-18(11-14)33-22(23,24)32-17/h2-11,27H,12H2,1H3,(H,28,30)(H2,25,26,29,31)
InChIKeyVBXKSTHBDBMAQV-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.02
Rot. Bonds6

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide (PubChem CID 11583341) has the molecular formula C22H19F2N5O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
PubChem CID11583341
Molecular FormulaC22H19F2N5O4
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
SMILESCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C22H19F2N5O4/c1-25-21(31)29-19-10-13(8-9-26-19)12-27-16-5-3-2-4-15(16)20(30)28-14-6-7-17-18(11-14)33-22(23,24)32-17/h2-11,27H,12H2,1H3,(H,28,30)(H2,25,26,29,31)
InChIKeyVBXKSTHBDBMAQV-UHFFFAOYSA-N
XLogP4.02
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide (CID 11583341) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide is CNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The InChIKey is VBXKSTHBDBMAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4/c1-25-21(31)29-19-10-13(8-9-26-19)12-27-16-5-3-2-4-15(16)20(30)28-14-6-7-17-18(11-14)33-22(23,24)32-17/h2-11,27H,12H2,1H3,(H,28,30)(H2,25,26,29,31).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide has a molecular weight of 455.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 11583341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).