2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide

C27H27F2N5O3 — CID 123188508

IUPAC2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1ccc2c(c1)OCCO2)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1N
InChIInChI=1S/C27H27F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-32-14-17)18-1-3-22(30)21(12-18)25(31)26(35)33-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15,31H,5-10,16,30H2,(H,33,35)/b31-25+
InChIKeyFEZBIMQDJTZJEF-QCKNELIISA-N
MW507.54 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide

2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide (PubChem CID 123188508) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide
PubChem CID123188508
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1ccc2c(c1)OCCO2)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1N
InChIInChI=1S/C27H27F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-32-14-17)18-1-3-22(30)21(12-18)25(31)26(35)33-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15,31H,5-10,16,30H2,(H,33,35)/b31-25+
InChIKeyFEZBIMQDJTZJEF-QCKNELIISA-N
XLogP4.34
TPSA113.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 149098579
2-(pyridin-4-ylmethylamino)-N-(2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)benzamide
CID 44442419
US9663529, Example I-62
CID 121363957
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 153605828
Ret-IN-13
CID 163322128
N-(3,4-dimethoxyphenyl)-6-methyl-2-(3-pyridinyl)-4-quinolinecarboxamide
CID 1261752
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1467336
9-(4-pyridinyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 2983583
9-(pyridin-3-yl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 3162414
N-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-(trifluoromethyl)quinolin-4-amine
CID 44532298
7-phenylmethoxy-6-pyridin-3-yl-3,4-dihydro-1H-quinolin-2-one
CID 71456934
US9663529, Example I-17
CID 121363932

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide?
The IUPAC name of 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide (CID 123188508) is 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide?
The canonical SMILES for 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide is [H]/N=C(/C(=O)Nc1ccc2c(c1)OCCO2)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide?
The InChIKey is FEZBIMQDJTZJEF-QCKNELIISA-N. The full InChI is InChI=1S/C27H27F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-32-14-17)18-1-3-22(30)21(12-18)25(31)26(35)33-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15,31H,5-10,16,30H2,(H,33,35)/b31-25+.
What are the key properties of 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide?
2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide has a molecular weight of 507.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iminoacetamide is sourced from PubChem (CID 123188508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).