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

C28H23F2N5O5 — CID 59848907

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
SMILESCOc1cccc(NC(=O)Nc2cc(CNc3ccccc3C(=O)Nc3ccc4c(c3)OC(F)(F)O4)ccn2)c1
InChIInChI=1S/C28H23F2N5O5/c1-38-20-6-4-5-18(14-20)34-27(37)35-25-13-17(11-12-31-25)16-32-22-8-3-2-7-21(22)26(36)33-19-9-10-23-24(15-19)40-28(29,30)39-23/h2-15,32H,16H2,1H3,(H,33,36)(H2,31,34,35,37)
InChIKeyITCQMSBCAOKPAB-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.92
Rot. Bonds8

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide (PubChem CID 59848907) has the molecular formula C28H23F2N5O5 and a molecular weight of 547.52 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
PubChem CID59848907
Molecular FormulaC28H23F2N5O5
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
SMILESCOc1cccc(NC(=O)Nc2cc(CNc3ccccc3C(=O)Nc3ccc4c(c3)OC(F)(F)O4)ccn2)c1
InChIInChI=1S/C28H23F2N5O5/c1-38-20-6-4-5-18(14-20)34-27(37)35-25-13-17(11-12-31-25)16-32-22-8-3-2-7-21(22)26(36)33-19-9-10-23-24(15-19)40-28(29,30)39-23/h2-15,32H,16H2,1H3,(H,33,36)(H2,31,34,35,37)
InChIKeyITCQMSBCAOKPAB-UHFFFAOYSA-N
XLogP5.92
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
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
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
CID 59848909
ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate
CID 69248255
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
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-(1,3-benzodioxol-5-yl)-2-[[2-(2-methoxypropanoylamino)-4-pyridinyl]methylamino]benzamide
CID 59848898
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoroanilino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 59848899
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide (CID 59848907) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide is COc1cccc(NC(=O)Nc2cc(CNc3ccccc3C(=O)Nc3ccc4c(c3)OC(F)(F)O4)ccn2)c1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide?
The InChIKey is ITCQMSBCAOKPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O5/c1-38-20-6-4-5-18(14-20)34-27(37)35-25-13-17(11-12-31-25)16-32-22-8-3-2-7-21(22)26(36)33-19-9-10-23-24(15-19)40-28(29,30)39-23/h2-15,32H,16H2,1H3,(H,33,36)(H2,31,34,35,37).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide has a molecular weight of 547.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 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-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 59848907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).