2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C27H26F3N7O2S — CID 25020092

IUPAC2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)cc1
InChIInChI=1S/C27H26F3N7O2S/c1-16-3-5-21(6-4-16)40(38,39)37-9-7-18(8-10-37)17(2)35-26-34-13-19(12-31)24(36-26)23-15-33-25-22(23)11-20(14-32-25)27(28,29)30/h3-6,11,13-15,17-18H,7-10H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyPGAGQRMMZHSIMW-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.12
Rot. Bonds6

About 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020092) has the molecular formula C27H26F3N7O2S and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020092
Molecular FormulaC27H26F3N7O2S
Molecular Weight569.61 g/mol
Exact Mass569.18
IUPAC Name2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)cc1
InChIInChI=1S/C27H26F3N7O2S/c1-16-3-5-21(6-4-16)40(38,39)37-9-7-18(8-10-37)17(2)35-26-34-13-19(12-31)24(36-26)23-15-33-25-22(23)11-20(14-32-25)27(28,29)30/h3-6,11,13-15,17-18H,7-10H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyPGAGQRMMZHSIMW-UHFFFAOYSA-N
XLogP5.12
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020092) is 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)N2CCC(C(C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)cc1.
What is the InChIKey of 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is PGAGQRMMZHSIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2S/c1-16-3-5-21(6-4-16)40(38,39)37-9-7-18(8-10-37)17(2)35-26-34-13-19(12-31)24(36-26)23-15-33-25-22(23)11-20(14-32-25)27(28,29)30/h3-6,11,13-15,17-18H,7-10H2,1-2H3,(H,32,33)(H,34,35,36).
What are the key properties of 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 569.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).