2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide

C27H25ClF4N6O2S — CID 67347519

About 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide

2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide (PubChem CID 67347519) has the molecular formula C27H25ClF4N6O2S and a molecular weight of 609.05 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide
• PubChem CID: 67347519
• Molecular Formula: C27H25ClF4N6O2S
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.14
• IUPAC Name: 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide
• SMILES: CN(C1=NC(=O)/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)[C@H]1CCN(CC(N)=O)C[C@H]1F
• InChI: InChI=1S/C27H25ClF4N6O2S/c1-36(22-6-7-37(13-20(22)29)14-24(33)39)26-35-25(40)23(41-26)9-15-2-5-21-17(8-15)11-34-38(21)12-16-3-4-18(28)10-19(16)27(30,31)32/h2-5,8-11,20,22H,6-7,12-14H2,1H3,(H2,33,39)/b23-9+/t20-,22+/m1/s1
• InChIKey: XDZFVQBLHPFVEO-OQFVGPKDSA-N
• XLogP: 4.56
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide (CID 67347519) is 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide is CN(C1=NC(=O)/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)[C@H]1CCN(CC(N)=O)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide?

The InChIKey is XDZFVQBLHPFVEO-OQFVGPKDSA-N. The full InChI is InChI=1S/C27H25ClF4N6O2S/c1-36(22-6-7-37(13-20(22)29)14-24(33)39)26-35-25(40)23(41-26)9-15-2-5-21-17(8-15)11-34-38(21)12-16-3-4-18(28)10-19(16)27(30,31)32/h2-5,8-11,20,22H,6-7,12-14H2,1H3,(H2,33,39)/b23-9+/t20-,22+/m1/s1.

What are the key properties of 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide?

2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide has a molecular weight of 609.05 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-[[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-fluoropiperidin-1-yl]acetamide is sourced from PubChem (CID 67347519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).