1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

C22H22Cl2F3N7O2 — CID 142748520

About 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 142748520) has the molecular formula C22H22Cl2F3N7O2 and a molecular weight of 544.37 g/mol. Its IUPAC name is 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 142748520
• Molecular Formula: C22H22Cl2F3N7O2
• Molecular Weight: 544.37 g/mol
• Exact Mass: 543.12
• IUPAC Name: 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(CCO)c2)CC1)C(F)(F)F
• InChI: InChI=1S/C22H22Cl2F3N7O2/c23-14-7-15(24)9-17(8-14)31-21-28-11-18(13-10-29-34(12-13)5-6-35)19(32-21)30-16-1-3-33(4-2-16)20(36)22(25,26)27/h7-12,16,35H,1-6H2,(H2,28,30,31,32)
• InChIKey: QXDWUUOURQLHJK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.37
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 142748520) is 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(CCO)c2)CC1)C(F)(F)F.

What is the InChIKey of 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is QXDWUUOURQLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N7O2/c23-14-7-15(24)9-17(8-14)31-21-28-11-18(13-10-29-34(12-13)5-6-35)19(32-21)30-16-1-3-33(4-2-16)20(36)22(25,26)27/h7-12,16,35H,1-6H2,(H2,28,30,31,32).

What are the key properties of 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 544.37 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3,5-dichloroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142748520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).