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

C27H26F3N7S — CID 143709811

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

2-[1-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 143709811) has the molecular formula C27H26F3N7S and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[1-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 143709811
• Molecular Formula: C27H26F3N7S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[1-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: Cc1ccc(SN2CCC(C(C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)cc1
• InChI: InChI=1S/C27H26F3N7S/c1-16-3-5-21(6-4-16)38-37-9-7-18(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)
• InChIKey: IJROYCXQRMNTLN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methylphenyl)sulfanylpiperidin-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)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 143709811) is 2-[1-[1-(4-methylphenyl)sulfanylpiperidin-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)sulfanylpiperidin-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)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is Cc1ccc(SN2CCC(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)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is IJROYCXQRMNTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7S/c1-16-3-5-21(6-4-16)38-37-9-7-18(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)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 537.62 g/mol, XLogP of 6.44, 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)sulfanylpiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143709811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).