1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

C25H29ClF3N5OS — CID 164945145

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 164945145) has the molecular formula C25H29ClF3N5OS and a molecular weight of 540.06 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 164945145
• Molecular Formula: C25H29ClF3N5OS
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)n1nc(C2CCN(C(c3ccccn3)C(F)(F)F)CC2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C25H29ClF3N5OS/c1-24(2,3)23(35)34-21(31-15-17-7-8-20(26)36-17)14-19(32-34)16-9-12-33(13-10-16)22(25(27,28)29)18-6-4-5-11-30-18/h4-8,11,14,16,22,31H,9-10,12-13,15H2,1-3H3
• InChIKey: CLAMQFXZFUKTEK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 164945145) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCN(C(c3ccccn3)C(F)(F)F)CC2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is CLAMQFXZFUKTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5OS/c1-24(2,3)23(35)34-21(31-15-17-7-8-20(26)36-17)14-19(32-34)16-9-12-33(13-10-16)22(25(27,28)29)18-6-4-5-11-30-18/h4-8,11,14,16,22,31H,9-10,12-13,15H2,1-3H3.

What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 540.06 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).