3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one

C23H24F3N3O3S — CID 58557912

IUPAC3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)c(CC(=O)C(F)(F)F)cnc32)cc1
InChIInChI=1S/C23H24F3N3O3S/c1-15-7-9-18(10-8-15)33(31,32)29-12-11-19-21(28-17-5-3-2-4-6-17)16(14-27-22(19)29)13-20(30)23(24,25)26/h7-12,14,17H,2-6,13H2,1H3,(H,27,28)
InChIKeyAKTLCXQISKOJFQ-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.00
Rot. Bonds6

About 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one

3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58557912) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58557912
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)c(CC(=O)C(F)(F)F)cnc32)cc1
InChIInChI=1S/C23H24F3N3O3S/c1-15-7-9-18(10-8-15)33(31,32)29-12-11-19-21(28-17-5-3-2-4-6-17)16(14-27-22(19)29)13-20(30)23(24,25)26/h7-12,14,17H,2-6,13H2,1H3,(H,27,28)
InChIKeyAKTLCXQISKOJFQ-UHFFFAOYSA-N
XLogP5.00
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
2-[4-[4-(2-aminoethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]acetamide
CID 24985283
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 49779658
Vemurafenib impurity 5
CID 58087865
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 67219622
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 67219629
N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67995892
(S)-4-((6'-(fluoromethyl)-8'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1'2':1,5]pyrrolo[2,3-d]pyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360272
3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide
CID 155528173
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559170
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-fluorobenzenesulfonamide
CID 49778971
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 49778972

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one (CID 58557912) is 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)c(CC(=O)C(F)(F)F)cnc32)cc1.
What is the InChIKey of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is AKTLCXQISKOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15-7-9-18(10-8-15)33(31,32)29-12-11-19-21(28-17-5-3-2-4-6-17)16(14-27-22(19)29)13-20(30)23(24,25)26/h7-12,14,17H,2-6,13H2,1H3,(H,27,28).
What are the key properties of 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one?
3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 479.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58557912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).