N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride

C43H38ClF3N8O4S2 — CID 157148453

IUPACN-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CN=C(c4ccccc4)c4ccccc4)cnc32)cc1.Cl
InChIInChI=1S/C27H22N4O2S.C16H15F3N4O2S.ClH/c1-20-12-14-24(15-13-20)34(32,33)31-17-16-25-27(31)29-19-23(30-25)18-28-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-10-2-4-11(5-3-10)26(24,25)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19;/h2-17,19H,18H2,1H3;2-7,9,12H,8,20H2,1H3;1H
InChIKeyJAPMYDAUEXQPJY-UHFFFAOYSA-N
MW887.41 g/mol
LogP8.37
Rot. Bonds10

About N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride

N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride (PubChem CID 157148453) has the molecular formula C43H38ClF3N8O4S2 and a molecular weight of 887.41 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride
PubChem CID157148453
Molecular FormulaC43H38ClF3N8O4S2
Molecular Weight887.41 g/mol
Exact Mass886.21
IUPAC NameN-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CN=C(c4ccccc4)c4ccccc4)cnc32)cc1.Cl
InChIInChI=1S/C27H22N4O2S.C16H15F3N4O2S.ClH/c1-20-12-14-24(15-13-20)34(32,33)31-17-16-25-27(31)29-19-23(30-25)18-28-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-10-2-4-11(5-3-10)26(24,25)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19;/h2-17,19H,18H2,1H3;2-7,9,12H,8,20H2,1H3;1H
InChIKeyJAPMYDAUEXQPJY-UHFFFAOYSA-N
XLogP8.37
TPSA168.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.41
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride with MolForge

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Related Compounds

N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)benzenesulfonamide
CID 57343766
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
4-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]ethyl]benzenesulfonamide
CID 59177061
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-4-fluorobenzenesulfonamide
CID 71570866
4-Piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469184
racemic 3'-Fluoro-4'-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(2,2,2-trifluoro-1-methylethyl)biphenyl-2-sulfonamide
CID 90313731
2-[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 90314940

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride (CID 157148453) is N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3nc(C(N)CC(F)(F)F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CN=C(c4ccccc4)c4ccccc4)cnc32)cc1.Cl.
What is the InChIKey of N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride?
The InChIKey is JAPMYDAUEXQPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S.C16H15F3N4O2S.ClH/c1-20-12-14-24(15-13-20)34(32,33)31-17-16-25-27(31)29-19-23(30-25)18-28-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-10-2-4-11(5-3-10)26(24,25)23-7-6-13-15(23)21-9-14(22-13)12(20)8-16(17,18)19;/h2-17,19H,18H2,1H3;2-7,9,12H,8,20H2,1H3;1H.
What are the key properties of N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride?
N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride has a molecular weight of 887.41 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 157148453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).