2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C38H42ClF4N11O3S — CID 158368731

IUPAC2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O.C18H21N5O2S.ClH/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t2*14-;/m00./s1
InChIKeyRRRJDTKPSNULRP-VJOCCTOCSA-N
MW844.34 g/mol
LogP6.19
Rot. Bonds9

About 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 158368731) has the molecular formula C38H42ClF4N11O3S and a molecular weight of 844.34 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID158368731
Molecular FormulaC38H42ClF4N11O3S
Molecular Weight844.34 g/mol
Exact Mass843.28
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O.C18H21N5O2S.ClH/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t2*14-;/m00./s1
InChIKeyRRRJDTKPSNULRP-VJOCCTOCSA-N
XLogP6.19
TPSA174.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.34
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride with MolForge

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Related Compounds

Acetamide, 2-[[2-(1-piperidinylsulfonyl)phenyl]amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinyl]-
CID 68051325
N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848947
N-[(4-fluorophenyl)methyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848949
N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 164612952
3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67035128
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 171346473
N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282891
2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
CID 56848654
3-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 57915900
3-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 57916086
(2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58896858
(2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58897043

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 158368731) is 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is RRRJDTKPSNULRP-VJOCCTOCSA-N. The full InChI is InChI=1S/C20H20F4N6O.C18H21N5O2S.ClH/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t2*14-;/m00./s1.
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 844.34 g/mol, XLogP of 6.19, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 158368731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).