ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate

C27H27F4N5O4S — CID 70944099

About ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate

ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate (PubChem CID 70944099) has the molecular formula C27H27F4N5O4S and a molecular weight of 593.60 g/mol. Its IUPAC name is ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate
• PubChem CID: 70944099
• Molecular Formula: C27H27F4N5O4S
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.17
• IUPAC Name: ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)/C(=C/CN(C)C)C(=O)OCC)c2)cn1
• InChI: InChI=1S/C27H27F4N5O4S/c1-5-32-26(39)35-22-12-17(24-34-21(14-41-24)27(29,30)31)19(13-33-22)15-7-8-20(28)18(11-15)23(37)16(9-10-36(3)4)25(38)40-6-2/h7-9,11-14H,5-6,10H2,1-4H3,(H2,32,33,35,39)/b16-9-
• InChIKey: OAENLDOKDUSWBY-SXGWCWSVSA-N
• XLogP: 5.41
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate?

The IUPAC name of ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate (CID 70944099) is ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate.

What is the SMILES notation for ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate?

The canonical SMILES for ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)/C(=C/CN(C)C)C(=O)OCC)c2)cn1.

What is the InChIKey of ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate?

The InChIKey is OAENLDOKDUSWBY-SXGWCWSVSA-N. The full InChI is InChI=1S/C27H27F4N5O4S/c1-5-32-26(39)35-22-12-17(24-34-21(14-41-24)27(29,30)31)19(13-33-22)15-7-8-20(28)18(11-15)23(37)16(9-10-36(3)4)25(38)40-6-2/h7-9,11-14H,5-6,10H2,1-4H3,(H2,32,33,35,39)/b16-9-.

What are the key properties of ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate?

ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate has a molecular weight of 593.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-4-(dimethylamino)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoyl]but-2-enoate is sourced from PubChem (CID 70944099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).