(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C29H29F3N6OS — CID 166490963

About (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490963) has the molecular formula C29H29F3N6OS and a molecular weight of 566.65 g/mol. Its IUPAC name is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166490963
• Molecular Formula: C29H29F3N6OS
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.21
• IUPAC Name: (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)C#CCN3CCN(C)CC3)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H29F3N6OS/c1-3-38-18-25(28(34-38)29(30,31)32)22-8-5-4-7-21(22)24-17-37(19-26-23(24)15-20(16-33)40-26)27(39)9-6-10-36-13-11-35(2)12-14-36/h4-5,7-8,15,18,24H,3,10-14,17,19H2,1-2H3/t24-/m0/s1
• InChIKey: CUHAPPLPYLRZSR-DEOSSOPVSA-N
• XLogP: 4.25
• TPSA: 68.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490963) is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)C#CCN3CCN(C)CC3)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is CUHAPPLPYLRZSR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29F3N6OS/c1-3-38-18-25(28(34-38)29(30,31)32)22-8-5-4-7-21(22)24-17-37(19-26-23(24)15-20(16-33)40-26)27(39)9-6-10-36-13-11-35(2)12-14-36/h4-5,7-8,15,18,24H,3,10-14,17,19H2,1-2H3/t24-/m0/s1.

What are the key properties of (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 566.65 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).