1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C27H24FN5O4S — CID 90449801

About 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449801) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

• Compound Name: 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
• PubChem CID: 90449801
• Molecular Formula: C27H24FN5O4S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.15
• IUPAC Name: 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
• SMILES: COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Oc5cccc(F)c5)ccc43)sc2n1
• InChI: InChI=1S/C27H24FN5O4S/c1-16(34)32-11-10-27(14-32)15-33(26(35)31-25-29-21-7-9-23(36-2)30-24(21)38-25)22-8-6-19(13-20(22)27)37-18-5-3-4-17(28)12-18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,29,31,35)
• InChIKey: VKMRDYOIKDYATF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?

The IUPAC name of 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449801) is 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

What is the SMILES notation for 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?

The canonical SMILES for 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Oc5cccc(F)c5)ccc43)sc2n1.

What is the InChIKey of 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?

The InChIKey is VKMRDYOIKDYATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-16(34)32-11-10-27(14-32)15-33(26(35)31-25-29-21-7-9-23(36-2)30-24(21)38-25)22-8-6-19(13-20(22)27)37-18-5-3-4-17(28)12-18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,29,31,35).

What are the key properties of 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?

1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).