3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine

C22H20Cl2F4N4O2 — CID 71727604

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 71727604) has the molecular formula C22H20Cl2F4N4O2 and a molecular weight of 519.33 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 71727604
• Molecular Formula: C22H20Cl2F4N4O2
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.09
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2cnn(CC3CC(C)(C(F)(F)F)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H20Cl2F4N4O2/c1-11(18-15(23)3-4-16(25)19(18)24)33-17-5-12(7-30-20(17)29)13-8-31-32(9-13)10-14-6-21(2,34-14)22(26,27)28/h3-5,7-9,11,14H,6,10H2,1-2H3,(H2,29,30)/t11-,14?,21?/m1/s1
• InChIKey: RQVPGPCSIROUOS-UPFHEJLESA-N
• XLogP: 6.22
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	6.22
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-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine (CID 71727604) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(CC3CC(C)(C(F)(F)F)O3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine?

The InChIKey is RQVPGPCSIROUOS-UPFHEJLESA-N. The full InChI is InChI=1S/C22H20Cl2F4N4O2/c1-11(18-15(23)3-4-16(25)19(18)24)33-17-5-12(7-30-20(17)29)13-8-31-32(9-13)10-14-6-21(2,34-14)22(26,27)28/h3-5,7-9,11,14H,6,10H2,1-2H3,(H2,29,30)/t11-,14?,21?/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 519.33 g/mol, XLogP of 6.22, 6 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-[[4-methyl-4-(trifluoromethyl)oxetan-2-yl]methyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 71727604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).