3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane

C27H38Cl2FN5O — CID 155591061

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane (PubChem CID 155591061) has the molecular formula C27H38Cl2FN5O and a molecular weight of 538.54 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane
• PubChem CID: 155591061
• Molecular Formula: C27H38Cl2FN5O
• Molecular Weight: 538.54 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane
• SMILES: CC.CCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H24Cl2FN5O.C3H8.C2H6/c1-13(20-17(23)3-4-18(25)21(20)24)31-19-9-14(10-27-22(19)26)15-11-28-30(12-15)16-5-7-29(2)8-6-16;1-3-2;1-2/h3-4,9-13,16H,5-8H2,1-2H3,(H2,26,27);3H2,1-2H3;1-2H3/t13-;;/m1../s1
• InChIKey: HJNUWPRHUKNMBO-FFXKMJQXSA-N
• XLogP: 7.82
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane (CID 155591061) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane is CC.CCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane?

The InChIKey is HJNUWPRHUKNMBO-FFXKMJQXSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O.C3H8.C2H6/c1-13(20-17(23)3-4-18(25)21(20)24)31-19-9-14(10-27-22(19)26)15-11-28-30(12-15)16-5-7-29(2)8-6-16;1-3-2;1-2/h3-4,9-13,16H,5-8H2,1-2H3,(H2,26,27);3H2,1-2H3;1-2H3/t13-;;/m1../s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane has a molecular weight of 538.54 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane is sourced from PubChem (CID 155591061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).