5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

C30H26F3N7O3 — CID 126546003

About 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (PubChem CID 126546003) has the molecular formula C30H26F3N7O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
• PubChem CID: 126546003
• Molecular Formula: C30H26F3N7O3
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.20
• IUPAC Name: 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
• SMILES: NC(=O)c1ccc(-c2c(CN3C(=O)C4(CCN(C(=O)C(N)C(F)(F)F)CC4)c4ccncc43)ncc3ccccc23)cn1
• InChI: InChI=1S/C30H26F3N7O3/c31-30(32,33)25(34)27(42)39-11-8-29(9-12-39)20-7-10-36-15-23(20)40(28(29)43)16-22-24(18-5-6-21(26(35)41)37-14-18)19-4-2-1-3-17(19)13-38-22/h1-7,10,13-15,25H,8-9,11-12,16,34H2,(H2,35,41)
• InChIKey: ZBCIUDATYAKUGT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 148.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (CID 126546003) is 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is NC(=O)c1ccc(-c2c(CN3C(=O)C4(CCN(C(=O)C(N)C(F)(F)F)CC4)c4ccncc43)ncc3ccccc23)cn1.

What is the InChIKey of 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The InChIKey is ZBCIUDATYAKUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3/c31-30(32,33)25(34)27(42)39-11-8-29(9-12-39)20-7-10-36-15-23(20)40(28(29)43)16-22-24(18-5-6-21(26(35)41)37-14-18)19-4-2-1-3-17(19)13-38-22/h1-7,10,13-15,25H,8-9,11-12,16,34H2,(H2,35,41).

What are the key properties of 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126546003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).