3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine

C47H48Cl4F2N12O4S — CID 158332079

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine (PubChem CID 158332079) has the molecular formula C47H48Cl4F2N12O4S and a molecular weight of 1056.86 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine
• PubChem CID: 158332079
• Molecular Formula: C47H48Cl4F2N12O4S
• Molecular Weight: 1056.86 g/mol
• Exact Mass: 1054.24
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)nn3)CC2)cc1
• InChI: InChI=1S/C27H27Cl2FN6O3S.C20H21Cl2FN6O/c1-16-3-5-20(6-4-16)40(37,38)35-11-9-19(10-12-35)36-15-23(33-34-36)18-13-24(27(31)32-14-18)39-17(2)25-21(28)7-8-22(30)26(25)29;1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h3-8,13-15,17,19H,9-12H2,1-2H3,(H2,31,32);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)
• InChIKey: GQDBXYUBDQEVMX-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 207.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.86
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine (CID 158332079) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)nn3)CC2)cc1.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?

The InChIKey is GQDBXYUBDQEVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O3S.C20H21Cl2FN6O/c1-16-3-5-20(6-4-16)40(37,38)35-11-9-19(10-12-35)36-15-23(33-34-36)18-13-24(27(31)32-14-18)39-17(2)25-21(28)7-8-22(30)26(25)29;1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h3-8,13-15,17,19H,9-12H2,1-2H3,(H2,31,32);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine has a molecular weight of 1056.86 g/mol, XLogP of 10.28, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]triazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yltriazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 158332079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).