1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

C26H26F3N5OS — CID 172571794

About 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (PubChem CID 172571794) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 172571794
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2C=C(c3nc(Nc4ncc(C)s4)cc4c3ccn4CC3(C(F)(F)F)CC3)CC1CC2
• InChI: InChI=1S/C26H26F3N5OS/c1-3-22(35)34-17-4-5-18(34)11-16(10-17)23-19-6-9-33(14-25(7-8-25)26(27,28)29)20(19)12-21(31-23)32-24-30-13-15(2)36-24/h3,6,9-10,12-13,17-18H,1,4-5,7-8,11,14H2,2H3,(H,30,31,32)
• InChIKey: DXODOKABDZWNQJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.22
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 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (CID 172571794) is 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is C=CC(=O)N1C2C=C(c3nc(Nc4ncc(C)s4)cc4c3ccn4CC3(C(F)(F)F)CC3)CC1CC2.

What is the InChIKey of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The InChIKey is DXODOKABDZWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-3-22(35)34-17-4-5-18(34)11-16(10-17)23-19-6-9-33(14-25(7-8-25)26(27,28)29)20(19)12-21(31-23)32-24-30-13-15(2)36-24/h3,6,9-10,12-13,17-18H,1,4-5,7-8,11,14H2,2H3,(H,30,31,32).

What are the key properties of 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one has a molecular weight of 513.59 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 172571794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).