4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine

C24H20Cl2F4N6O — CID 71461892

About 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine

4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine (PubChem CID 71461892) has the molecular formula C24H20Cl2F4N6O and a molecular weight of 555.36 g/mol. Its IUPAC name is 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine
• PubChem CID: 71461892
• Molecular Formula: C24H20Cl2F4N6O
• Molecular Weight: 555.36 g/mol
• Exact Mass: 554.10
• IUPAC Name: 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine
• SMILES: C[C@@H](Oc1nc(C(F)(F)F)nc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H20Cl2F4N6O/c1-12(19-17(25)2-3-18(27)20(19)26)37-22-16-8-13(9-32-21(16)34-23(35-22)24(28,29)30)14-10-33-36(11-14)15-4-6-31-7-5-15/h2-3,8-12,15,31H,4-7H2,1H3/t12-/m1/s1
• InChIKey: SETWYWQBTXSUSB-GFCCVEGCSA-N
• XLogP: 6.42
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.36
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine?

The IUPAC name of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine (CID 71461892) is 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine?

The canonical SMILES for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine is C[C@@H](Oc1nc(C(F)(F)F)nc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine?

The InChIKey is SETWYWQBTXSUSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20Cl2F4N6O/c1-12(19-17(25)2-3-18(27)20(19)26)37-22-16-8-13(9-32-21(16)34-23(35-22)24(28,29)30)14-10-33-36(11-14)15-4-6-31-7-5-15/h2-3,8-12,15,31H,4-7H2,1H3/t12-/m1/s1.

What are the key properties of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine?

4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine has a molecular weight of 555.36 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 71461892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).