(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one

C28H30ClF3N4OS — CID 169069586

About (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one

(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 169069586) has the molecular formula C28H30ClF3N4OS and a molecular weight of 563.09 g/mol. Its IUPAC name is (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 169069586
• Molecular Formula: C28H30ClF3N4OS
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.18
• IUPAC Name: (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
• SMILES: CCn1cc(-c2ccccc2C2CN(C(=O)/C=C/CN3CCCCC3)Cc3sc(Cl)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C28H30ClF3N4OS/c1-2-36-17-23(27(33-36)28(30,31)32)20-10-5-4-9-19(20)22-16-35(18-24-21(22)15-25(29)38-24)26(37)11-8-14-34-12-6-3-7-13-34/h4-5,8-11,15,17,22H,2-3,6-7,12-14,16,18H2,1H3/b11-8+
• InChIKey: AVDCVIDHMWJLMX-DHZHZOJOSA-N
• XLogP: 6.82
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 169069586) is (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one is CCn1cc(-c2ccccc2C2CN(C(=O)/C=C/CN3CCCCC3)Cc3sc(Cl)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?

The InChIKey is AVDCVIDHMWJLMX-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H30ClF3N4OS/c1-2-36-17-23(27(33-36)28(30,31)32)20-10-5-4-9-19(20)22-16-35(18-24-21(22)15-25(29)38-24)26(37)11-8-14-34-12-6-3-7-13-34/h4-5,8-11,15,17,22H,2-3,6-7,12-14,16,18H2,1H3/b11-8+.

What are the key properties of (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?

(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 563.09 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 169069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).