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

C26H26ClF3N4OS — CID 169069490

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

1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 169069490) has the molecular formula C26H26ClF3N4OS and a molecular weight of 535.04 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169069490
• Molecular Formula: C26H26ClF3N4OS
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(C3CCN(C)CC3)nc2C(F)(F)F)C1
• InChI: InChI=1S/C26H26ClF3N4OS/c1-3-24(35)33-13-20(19-12-23(27)36-22(19)15-33)17-6-4-5-7-18(17)21-14-34(31-25(21)26(28,29)30)16-8-10-32(2)11-9-16/h3-7,12,14,16,20H,1,8-11,13,15H2,2H3/t20-/m0/s1
• InChIKey: ILJOTRUPTDZUCT-FQEVSTJZSA-N
• XLogP: 6.21
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.21
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 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 169069490) is 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(C3CCN(C)CC3)nc2C(F)(F)F)C1.

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

The InChIKey is ILJOTRUPTDZUCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClF3N4OS/c1-3-24(35)33-13-20(19-12-23(27)36-22(19)15-33)17-6-4-5-7-18(17)21-14-34(31-25(21)26(28,29)30)16-8-10-32(2)11-9-16/h3-7,12,14,16,20H,1,8-11,13,15H2,2H3/t20-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 535.04 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-[1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169069490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).