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

C29H30F3N5OS — CID 166490884

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

(4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490884) has the molecular formula C29H30F3N5OS and a molecular weight of 553.65 g/mol. Its IUPAC name is (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166490884
• Molecular Formula: C29H30F3N5OS
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/[C@H]3CCC(C)(C)N3)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H30F3N5OS/c1-4-37-16-24(27(35-37)29(30,31)32)21-8-6-5-7-20(21)23-15-36(17-25-22(23)13-19(14-33)39-25)26(38)10-9-18-11-12-28(2,3)34-18/h5-10,13,16,18,23,34H,4,11-12,15,17H2,1-3H3/b10-9+/t18-,23-/m0/s1
• InChIKey: INMZDKPHTOZBMZ-AJFORGEZSA-N
• XLogP: 6.08
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490884) is (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

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

The canonical SMILES for (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/[C@H]3CCC(C)(C)N3)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is INMZDKPHTOZBMZ-AJFORGEZSA-N. The full InChI is InChI=1S/C29H30F3N5OS/c1-4-37-16-24(27(35-37)29(30,31)32)21-8-6-5-7-20(21)23-15-36(17-25-22(23)13-19(14-33)39-25)26(38)10-9-18-11-12-28(2,3)34-18/h5-10,13,16,18,23,34H,4,11-12,15,17H2,1-3H3/b10-9+/t18-,23-/m0/s1.

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

(4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 553.65 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(E)-3-[(2R)-5,5-dimethylpyrrolidin-2-yl]prop-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).