3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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

C41H44Cl4F2N12O2 — CID 159038488

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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-methylpiperidin-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 159038488) has the molecular formula C41H44Cl4F2N12O2 and a molecular weight of 916.69 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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-methylpiperidin-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: 159038488
• Molecular Formula: C41H44Cl4F2N12O2
• Molecular Weight: 916.69 g/mol
• Exact Mass: 914.24
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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(C3CCN(C)CC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H23Cl2FN6O.C20H21Cl2FN6O/c1-12(19-15(22)3-4-16(24)20(19)23)31-18-9-13(10-26-21(18)25)17-11-30(28-27-17)14-5-7-29(2)8-6-14;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/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)
• InChIKey: JVTCLADCOJECPV-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 172.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.69
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-methylpiperidin-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-methylpiperidin-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 159038488) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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(C3CCN(C)CC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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 JVTCLADCOJECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O.C20H21Cl2FN6O/c1-12(19-15(22)3-4-16(24)20(19)23)31-18-9-13(10-26-21(18)25)17-11-30(28-27-17)14-5-7-29(2)8-6-14;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/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26);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-methylpiperidin-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-methylpiperidin-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 916.69 g/mol, XLogP of 9.21, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-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 159038488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).