N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

C22H22F2N4O3S — CID 172603405

IUPACN-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILES[2H]C([2H])([2H])n1cc(-c2nc(SC)cc3c2OCC(C(F)(F)C2CC2)O3)c2cc(NC(C)=O)ncc21
InChIInChI=1S/C22H22F2N4O3S/c1-11(29)26-18-6-13-14(9-28(2)15(13)8-25-18)20-21-16(7-19(27-20)32-3)31-17(10-30-21)22(23,24)12-4-5-12/h6-9,12,17H,4-5,10H2,1-3H3,(H,25,26,29)/i2D3
InChIKeyQPVPJFJXAIGEIO-BMSJAHLVSA-N
MW463.52 g/mol
LogP4.50
Rot. Bonds6

About N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 172603405) has the molecular formula C22H22F2N4O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID172603405
Molecular FormulaC22H22F2N4O3S
Molecular Weight463.52 g/mol
Exact Mass463.16
IUPAC NameN-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILES[2H]C([2H])([2H])n1cc(-c2nc(SC)cc3c2OCC(C(F)(F)C2CC2)O3)c2cc(NC(C)=O)ncc21
InChIInChI=1S/C22H22F2N4O3S/c1-11(29)26-18-6-13-14(9-28(2)15(13)8-25-18)20-21-16(7-19(27-20)32-3)31-17(10-30-21)22(23,24)12-4-5-12/h6-9,12,17H,4-5,10H2,1-3H3,(H,25,26,29)/i2D3
InChIKeyQPVPJFJXAIGEIO-BMSJAHLVSA-N
XLogP4.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide with MolForge

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Related Compounds

N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 172560580
N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 172560557
N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 172560430
5-acetamido-3-(4-cyclopropyl-6-methylsulfanyl-2-pyridinyl)pyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 175507451
N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028839
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028709
N-[1-methyl-3-(6-methylsulfanyl-4-oxo-1H-pyridin-2-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 170694300
N-[1-methyl-3-[6-methylsulfonyl-4-(oxetan-3-ylmethoxy)-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 170694301
N-[3-[6-(3-hydroxyoxetan-3-yl)-4-methoxy-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139464906
N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 170694276
N-[3-(4-methoxy-6-methylsulfonyl-2-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 166132128
N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028739

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 172603405) is N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is [2H]C([2H])([2H])n1cc(-c2nc(SC)cc3c2OCC(C(F)(F)C2CC2)O3)c2cc(NC(C)=O)ncc21.
What is the InChIKey of N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is QPVPJFJXAIGEIO-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-11(29)26-18-6-13-14(9-28(2)15(13)8-25-18)20-21-16(7-19(27-20)32-3)31-17(10-30-21)22(23,24)12-4-5-12/h6-9,12,17H,4-5,10H2,1-3H3,(H,25,26,29)/i2D3.
What are the key properties of N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 463.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[cyclopropyl(difluoro)methyl]-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1-(trideuteriomethyl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 172603405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).