4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide

C29H33F3N8O2S — CID 144870170

About 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide (PubChem CID 144870170) has the molecular formula C29H33F3N8O2S and a molecular weight of 614.70 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide
• PubChem CID: 144870170
• Molecular Formula: C29H33F3N8O2S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.24
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide
• SMILES: C=CN(/C(=N\C)c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4(CCOCC4)C3)cn2)cs1)[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C29H33F3N8O2S/c1-4-40(18(2)29(30,31)32)25(33-3)27-37-24(14-43-27)36-26(41)20-11-22(38-13-21(35-17-38)19-5-6-19)23(12-34-20)39-15-28(16-39)7-9-42-10-8-28/h4,11-14,17-19H,1,5-10,15-16H2,2-3H3,(H,36,41)/b33-25-/t18-/m0/s1
• InChIKey: SHTQFJSGBKLXSA-PRRATHOISA-N
• XLogP: 5.24
• TPSA: 100.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide?

The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide (CID 144870170) is 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide?

The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide is C=CN(/C(=N\C)c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC4(CCOCC4)C3)cn2)cs1)[C@@H](C)C(F)(F)F.

What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide?

The InChIKey is SHTQFJSGBKLXSA-PRRATHOISA-N. The full InChI is InChI=1S/C29H33F3N8O2S/c1-4-40(18(2)29(30,31)32)25(33-3)27-37-24(14-43-27)36-26(41)20-11-22(38-13-21(35-17-38)19-5-6-19)23(12-34-20)39-15-28(16-39)7-9-42-10-8-28/h4,11-14,17-19H,1,5-10,15-16H2,2-3H3,(H,36,41)/b33-25-/t18-/m0/s1.

What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide?

4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide has a molecular weight of 614.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylimidazol-1-yl)-N-[2-[N-ethenyl-N'-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamimidoyl]-1,3-thiazol-4-yl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 144870170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).