1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one

C23H20ClF4N3OS — CID 169069530

About 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one

1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one (PubChem CID 169069530) has the molecular formula C23H20ClF4N3OS and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 169069530
• Molecular Formula: C23H20ClF4N3OS
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.10
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(C(C)C)nc2C(F)(F)F)C1
• InChI: InChI=1S/C23H20ClF4N3OS/c1-12(2)31-10-18(21(29-31)23(26,27)28)15-7-5-4-6-14(15)17-9-30(22(32)13(3)25)11-19-16(17)8-20(24)33-19/h4-8,10,12,17H,3,9,11H2,1-2H3/t17-/m0/s1
• InChIKey: MSFZPGKZTUAXQI-KRWDZBQOSA-N
• XLogP: 6.82
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one (CID 169069530) is 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(C(C)C)nc2C(F)(F)F)C1.

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

The InChIKey is MSFZPGKZTUAXQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClF4N3OS/c1-12(2)31-10-18(21(29-31)23(26,27)28)15-7-5-4-6-14(15)17-9-30(22(32)13(3)25)11-19-16(17)8-20(24)33-19/h4-8,10,12,17H,3,9,11H2,1-2H3/t17-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 497.95 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169069530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).