4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide

C43H52FIN8O3 — CID 163930517

About 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide

4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 163930517) has the molecular formula C43H52FIN8O3 and a molecular weight of 874.84 g/mol. Its IUPAC name is 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide
• PubChem CID: 163930517
• Molecular Formula: C43H52FIN8O3
• Molecular Weight: 874.84 g/mol
• Exact Mass: 874.32
• IUPAC Name: 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C4COC4)CC3)cc3ncn(C(C)I)c23)cc1C(=O)NC(C)C
• InChI: InChI=1S/C43H52FIN8O3/c1-25(2)47-41(54)32-20-36(34(44)16-26(32)3)49-40-39-37(46-24-52(39)27(4)45)21-35(48-40)28-8-9-33-38(17-28)53(30-18-29(19-30)50-12-6-5-7-13-50)42(55)43(33)10-14-51(15-11-43)31-22-56-23-31/h8-9,16-17,20-21,24-25,27,29-31H,5-7,10-15,18-19,22-23H2,1-4H3,(H,47,54)(H,48,49)
• InChIKey: RIHGIIHPRBPOKT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.84
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide (CID 163930517) is 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C4COC4)CC3)cc3ncn(C(C)I)c23)cc1C(=O)NC(C)C.

What is the InChIKey of 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?

The InChIKey is RIHGIIHPRBPOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52FIN8O3/c1-25(2)47-41(54)32-20-36(34(44)16-26(32)3)49-40-39-37(46-24-52(39)27(4)45)21-35(48-40)28-8-9-33-38(17-28)53(30-18-29(19-30)50-12-6-5-7-13-50)42(55)43(33)10-14-51(15-11-43)31-22-56-23-31/h8-9,16-17,20-21,24-25,27,29-31H,5-7,10-15,18-19,22-23H2,1-4H3,(H,47,54)(H,48,49).

What are the key properties of 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide?

4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 874.84 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[[3-(1-iodoethyl)-6-[1'-(oxetan-3-yl)-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 163930517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).