bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride

C69H90Cl3F6N17O7S — CID 157222271

About bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride

bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride (PubChem CID 157222271) has the molecular formula C69H90Cl3F6N17O7S and a molecular weight of 1522.00 g/mol. Its IUPAC name is bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride
• PubChem CID: 157222271
• Molecular Formula: C69H90Cl3F6N17O7S
• Molecular Weight: 1522.00 g/mol
• Exact Mass: 1519.59
• IUPAC Name: bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride
• SMILES: C.C.C.CN1CCC(OS(C)(=O)=O)CC1.CN1CCC(n2ccnc2)CC1.Cl.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(n2ccnc2)CC1.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(n2ccnc2)CC1.c1cn(C2CCNCC2)cn1
• InChI: InChI=1S/2C21H17ClF3N5O2.C9H15N3.C8H13N3.C7H15NO3S.3CH4.ClH/c2*22-18-17(20(31)28-5-1-15(2-6-28)29-7-4-26-12-29)27-19-16(21(23,24)25)9-14(10-30(18)19)13-3-8-32-11-13;1-11-5-2-9(3-6-11)12-7-4-10-8-12;1-3-9-4-2-8(1)11-6-5-10-7-11;1-8-5-3-7(4-6-8)11-12(2,9)10;;;;/h2*3-4,7-12,15H,1-2,5-6H2;4,7-9H,2-3,5-6H2,1H3;5-9H,1-4H2;7H,3-6H2,1-2H3;3*1H4;1H
• InChIKey: RXAYNGHOTOSUDX-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 234.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.00
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride?

The IUPAC name of bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride (CID 157222271) is bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride.

What is the SMILES notation for bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride?

The canonical SMILES for bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride is C.C.C.CN1CCC(OS(C)(=O)=O)CC1.CN1CCC(n2ccnc2)CC1.Cl.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(n2ccnc2)CC1.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(n2ccnc2)CC1.c1cn(C2CCNCC2)cn1.

What is the InChIKey of bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride?

The InChIKey is RXAYNGHOTOSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17ClF3N5O2.C9H15N3.C8H13N3.C7H15NO3S.3CH4.ClH/c2*22-18-17(20(31)28-5-1-15(2-6-28)29-7-4-26-12-29)27-19-16(21(23,24)25)9-14(10-30(18)19)13-3-8-32-11-13;1-11-5-2-9(3-6-11)12-7-4-10-8-12;1-3-9-4-2-8(1)11-6-5-10-7-11;1-8-5-3-7(4-6-8)11-12(2,9)10;;;;/h2*3-4,7-12,15H,1-2,5-6H2;4,7-9H,2-3,5-6H2,1H3;5-9H,1-4H2;7H,3-6H2,1-2H3;3*1H4;1H.

What are the key properties of bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride?

bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride has a molecular weight of 1522.00 g/mol, XLogP of 14.22, 10 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone);4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine;methane;(1-methylpiperidin-4-yl) methanesulfonate;hydrochloride is sourced from PubChem (CID 157222271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).