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

C26H25F4N5OS — CID 166491479

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

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491479) has the molecular formula C26H25F4N5OS and a molecular weight of 531.58 g/mol. Its IUPAC name is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491479
• Molecular Formula: C26H25F4N5OS
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.17
• IUPAC Name: (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/[C@H](C)NC)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H25F4N5OS/c1-4-35-13-20(25(33-35)26(28,29)30)24-17(6-5-7-21(24)27)19-12-34(23(36)9-8-15(2)32-3)14-22-18(19)10-16(11-31)37-22/h5-10,13,15,19,32H,4,12,14H2,1-3H3/b9-8+/t15-,19-/m0/s1
• InChIKey: HGJVQDPUOLEPKE-UWSNXEPLSA-N
• XLogP: 5.30
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.30
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)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491479) is (4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/[C@H](C)NC)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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is HGJVQDPUOLEPKE-UWSNXEPLSA-N. The full InChI is InChI=1S/C26H25F4N5OS/c1-4-35-13-20(25(33-35)26(28,29)30)24-17(6-5-7-21(24)27)19-12-34(23(36)9-8-15(2)32-3)14-22-18(19)10-16(11-31)37-22/h5-10,13,15,19,32H,4,12,14H2,1-3H3/b9-8+/t15-,19-/m0/s1.

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

(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 531.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 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]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).