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

C23H21F2N5O4 — CID 11705461

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
SMILESCCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C23H21F2N5O4/c1-2-26-22(32)30-20-11-14(9-10-27-20)13-28-17-6-4-3-5-16(17)21(31)29-15-7-8-18-19(12-15)34-23(24,25)33-18/h3-12,28H,2,13H2,1H3,(H,29,31)(H2,26,27,30,32)
InChIKeyACBAZTUYTSKGTP-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.41
Rot. Bonds7

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide (PubChem CID 11705461) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
PubChem CID11705461
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
SMILESCCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C23H21F2N5O4/c1-2-26-22(32)30-20-11-14(9-10-27-20)13-28-17-6-4-3-5-16(17)21(31)29-15-7-8-18-19(12-15)34-23(24,25)33-18/h3-12,28H,2,13H2,1H3,(H,29,31)(H2,26,27,30,32)
InChIKeyACBAZTUYTSKGTP-UHFFFAOYSA-N
XLogP4.41
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-((2-aminopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442395
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
2-(benzo[d][1,3]dioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 10138086
N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11373593
N-methyl-2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11419098
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-methylurea
CID 11583341
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-ethylpicolinamide
CID 11604883
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-(2-methoxyethyl)picolinamide
CID 11605467
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-cyclopropylpicolinamide
CID 11634109
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-methylpicolinamide
CID 11704845
4-((4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)-1-methyl-1H-pyrazol-5-ylamino)methyl)-N-methylpicolinamide
CID 16101466

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide (CID 11705461) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide is CCNC(=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-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
The InChIKey is ACBAZTUYTSKGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c1-2-26-22(32)30-20-11-14(9-10-27-20)13-28-17-6-4-3-5-16(17)21(31)29-15-7-8-18-19(12-15)34-23(24,25)33-18/h3-12,28H,2,13H2,1H3,(H,29,31)(H2,26,27,30,32).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide has a molecular weight of 469.45 g/mol, XLogP of 4.41, 7 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-(ethylcarbamoylamino)-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 11705461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).