2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone

C32H23ClF3N5O3S — CID 154403994

About 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone

2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone (PubChem CID 154403994) has the molecular formula C32H23ClF3N5O3S and a molecular weight of 650.08 g/mol. Its IUPAC name is 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone
• PubChem CID: 154403994
• Molecular Formula: C32H23ClF3N5O3S
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.12
• IUPAC Name: 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone
• SMILES: O=C(CN1C=C(c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)C=C(c2ccccn2)C1)c1ccoc1
• InChI: InChI=1S/C32H23ClF3N5O3S/c33-29-9-8-23(45-29)15-38-30-14-27(39-41(30)31(43)24-5-1-2-6-25(24)32(34,35)36)22-13-21(26-7-3-4-11-37-26)16-40(17-22)18-28(42)20-10-12-44-19-20/h1-14,17,19,38H,15-16,18H2
• InChIKey: SNLLAGKETOXCLL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone?

The IUPAC name of 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone (CID 154403994) is 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone.

What is the SMILES notation for 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone?

The canonical SMILES for 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone is O=C(CN1C=C(c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3C(F)(F)F)n2)C=C(c2ccccn2)C1)c1ccoc1.

What is the InChIKey of 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone?

The InChIKey is SNLLAGKETOXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF3N5O3S/c33-29-9-8-23(45-29)15-38-30-14-27(39-41(30)31(43)24-5-1-2-6-25(24)32(34,35)36)22-13-21(26-7-3-4-11-37-26)16-40(17-22)18-28(42)20-10-12-44-19-20/h1-14,17,19,38H,15-16,18H2.

What are the key properties of 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone?

2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone has a molecular weight of 650.08 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[2-(trifluoromethyl)benzoyl]pyrazol-3-yl]-3-pyridin-2-yl-2H-pyridin-1-yl]-1-(furan-3-yl)ethanone is sourced from PubChem (CID 154403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).