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

C25H24F2N4O4 — CID 59848909

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCC2CCCO2)c1
InChIInChI=1S/C25H24F2N4O4/c26-25(27)34-21-8-7-17(13-22(21)35-25)31-24(32)19-5-1-2-6-20(19)29-14-16-9-10-28-23(12-16)30-15-18-4-3-11-33-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,28,30)(H,31,32)
InChIKeyWZOHVXHIRQSHKX-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.86
Rot. Bonds8

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide (PubChem CID 59848909) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
PubChem CID59848909
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCC2CCCO2)c1
InChIInChI=1S/C25H24F2N4O4/c26-25(27)34-21-8-7-17(13-22(21)35-25)31-24(32)19-5-1-2-6-20(19)29-14-16-9-10-28-23(12-16)30-15-18-4-3-11-33-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,28,30)(H,31,32)
InChIKeyWZOHVXHIRQSHKX-UHFFFAOYSA-N
XLogP4.86
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
CID 69253027
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87752728
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87751873
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
CID 59848907
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848952
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
3-cyclopropyl-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 69342896

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide (CID 59848909) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCC2CCCO2)c1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide?
The InChIKey is WZOHVXHIRQSHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-25(27)34-21-8-7-17(13-22(21)35-25)31-24(32)19-5-1-2-6-20(19)29-14-16-9-10-28-23(12-16)30-15-18-4-3-11-33-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,28,30)(H,31,32).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide has a molecular weight of 482.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 59848909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).