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

C34H32F3N5OS — CID 166491182

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

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491182) has the molecular formula C34H32F3N5OS and a molecular weight of 615.73 g/mol. Its IUPAC name is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-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-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491182
• Molecular Formula: C34H32F3N5OS
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.23
• IUPAC Name: (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN3CCC(c4ccccc4)C3)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C34H32F3N5OS/c1-2-42-21-30(33(39-42)34(35,36)37)27-12-7-6-11-26(27)29-20-41(22-31-28(29)17-25(18-38)44-31)32(43)13-8-15-40-16-14-24(19-40)23-9-4-3-5-10-23/h3-13,17,21,24,29H,2,14-16,19-20,22H2,1H3/b13-8+/t24?,29-/m0/s1
• InChIKey: JGGGPYXSYWNCKL-XMEVNAOMSA-N
• XLogP: 7.04
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-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-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491182) is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-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-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-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-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN3CCC(c4ccccc4)C3)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-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is JGGGPYXSYWNCKL-XMEVNAOMSA-N. The full InChI is InChI=1S/C34H32F3N5OS/c1-2-42-21-30(33(39-42)34(35,36)37)27-12-7-6-11-26(27)29-20-41(22-31-28(29)17-25(18-38)44-31)32(43)13-8-15-40-16-14-24(19-40)23-9-4-3-5-10-23/h3-13,17,21,24,29H,2,14-16,19-20,22H2,1H3/b13-8+/t24?,29-/m0/s1.

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

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 615.73 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).