3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide

C22H18F4N2O3S — CID 170647826

IUPAC3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3SCCCO)c2F)c(F)c1
InChIInChI=1S/C22H18F4N2O3S/c1-31-12-9-15(24)19(16(25)10-12)20-14(23)4-3-13(21(20)26)22(30)28-17-11-27-6-5-18(17)32-8-2-7-29/h3-6,9-11,29H,2,7-8H2,1H3,(H,28,30)
InChIKeyUZAOUBGVPWECGB-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.04
Rot. Bonds8

About 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide

3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide (PubChem CID 170647826) has the molecular formula C22H18F4N2O3S and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide
PubChem CID170647826
Molecular FormulaC22H18F4N2O3S
Molecular Weight466.46 g/mol
Exact Mass466.10
IUPAC Name3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3SCCCO)c2F)c(F)c1
InChIInChI=1S/C22H18F4N2O3S/c1-31-12-9-15(24)19(16(25)10-12)20-14(23)4-3-13(21(20)26)22(30)28-17-11-27-6-5-18(17)32-8-2-7-29/h3-6,9-11,29H,2,7-8H2,1H3,(H,28,30)
InChIKeyUZAOUBGVPWECGB-UHFFFAOYSA-N
XLogP5.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 75436475
N-(4-amino-3-pyridinyl)-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
CID 170647620
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide
CID 170647683
N-[4-(3-aminopropyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
CID 170647714
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
CID 169262368
N-[4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
CID 170647649
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
N-(2,5-dimethoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 115645348
4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide
CID 11853891
N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
CID 170647630

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide (CID 170647826) is 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide is COc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3SCCCO)c2F)c(F)c1.
What is the InChIKey of 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide?
The InChIKey is UZAOUBGVPWECGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O3S/c1-31-12-9-15(24)19(16(25)10-12)20-14(23)4-3-13(21(20)26)22(30)28-17-11-27-6-5-18(17)32-8-2-7-29/h3-6,9-11,29H,2,7-8H2,1H3,(H,28,30).
What are the key properties of 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide?
3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide has a molecular weight of 466.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluoro-N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 170647826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).