2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C27H26F4N6O3S — CID 140627436

IUPAC2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(C(F)(F)F)c5)C4)ncnc32)cc1
InChIInChI=1S/C27H26F4N6O3S/c1-17-4-6-22(7-5-17)41(39,40)37-10-8-23-25(33-16-34-26(23)37)35-20-3-2-9-36(15-20)24(38)14-32-21-12-18(27(29,30)31)11-19(28)13-21/h4-8,10-13,16,20,32H,2-3,9,14-15H2,1H3,(H,33,34,35)/t20-/m0/s1
InChIKeyVFMOSGCMPBXEQS-FQEVSTJZSA-N
MW590.60 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 140627436) has the molecular formula C27H26F4N6O3S and a molecular weight of 590.60 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID140627436
Molecular FormulaC27H26F4N6O3S
Molecular Weight590.60 g/mol
Exact Mass590.17
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(C(F)(F)F)c5)C4)ncnc32)cc1
InChIInChI=1S/C27H26F4N6O3S/c1-17-4-6-22(7-5-17)41(39,40)37-10-8-23-25(33-16-34-26(23)37)35-20-3-2-9-36(15-20)24(38)14-32-21-12-18(27(29,30)31)11-19(28)13-21/h4-8,10-13,16,20,32H,2-3,9,14-15H2,1H3,(H,33,34,35)/t20-/m0/s1
InChIKeyVFMOSGCMPBXEQS-FQEVSTJZSA-N
XLogP4.65
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Gdc-0334
CID 122490062
Urea deriv. 20
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2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
CID 44208030
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-(trifluoromethyl)phenylamino)acetamide
CID 51000855
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 60154830
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CID 68051325
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 140627436) is 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(C(F)(F)F)c5)C4)ncnc32)cc1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is VFMOSGCMPBXEQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F4N6O3S/c1-17-4-6-22(7-5-17)41(39,40)37-10-8-23-25(33-16-34-26(23)37)35-20-3-2-9-36(15-20)24(38)14-32-21-12-18(27(29,30)31)11-19(28)13-21/h4-8,10-13,16,20,32H,2-3,9,14-15H2,1H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 590.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 140627436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).