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

C67H68ClF12N17O6S2 — CID 161104581

About 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 161104581) has the molecular formula C67H68ClF12N17O6S2 and a molecular weight of 1534.96 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 Name: 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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: 161104581
• Molecular Formula: C67H68ClF12N17O6S2
• Molecular Weight: 1534.96 g/mol
• Exact Mass: 1533.45
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C28H26F6N6O3S.C21H20F6N6O.C18H21N5O2S.ClH/c1-17-4-6-22(7-5-17)44(42,43)40-10-8-23-25(36-16-37-26(23)40)38-20-3-2-9-39(15-20)24(41)14-35-21-12-18(27(29,30)31)11-19(13-21)28(32,33)34;22-20(23,24)12-6-13(21(25,26)27)8-15(7-12)29-9-17(34)33-5-1-2-14(10-33)32-19-16-3-4-28-18(16)30-11-31-19;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;/h4-8,10-13,16,20,35H,2-3,9,14-15H2,1H3,(H,36,37,38);3-4,6-8,11,14,29H,1-2,5,9-10H2,(H2,28,30,31,32);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t20-;2*14-;/m000./s1
• InChIKey: LRHLNOHXCYSUEX-OJLJSEHDSA-N
• XLogP: 12.60
• TPSA: 284.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.96
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 161104581) is 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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]4CCCN(C(=O)CNc5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 LRHLNOHXCYSUEX-OJLJSEHDSA-N. The full InChI is InChI=1S/C28H26F6N6O3S.C21H20F6N6O.C18H21N5O2S.ClH/c1-17-4-6-22(7-5-17)44(42,43)40-10-8-23-25(36-16-37-26(23)40)38-20-3-2-9-39(15-20)24(41)14-35-21-12-18(27(29,30)31)11-19(13-21)28(32,33)34;22-20(23,24)12-6-13(21(25,26)27)8-15(7-12)29-9-17(34)33-5-1-2-14(10-33)32-19-16-3-4-28-18(16)30-11-31-19;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;/h4-8,10-13,16,20,35H,2-3,9,14-15H2,1H3,(H,36,37,38);3-4,6-8,11,14,29H,1-2,5,9-10H2,(H2,28,30,31,32);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t20-;2*14-;/m000./s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 1534.96 g/mol, XLogP of 12.60, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3,5-bis(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 161104581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).