tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C29H38ClFN4O3 — CID 86724042

About tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86724042) has the molecular formula C29H38ClFN4O3 and a molecular weight of 545.10 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 86724042
• Molecular Formula: C29H38ClFN4O3
• Molecular Weight: 545.10 g/mol
• Exact Mass: 544.26
• IUPAC Name: tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4F)cc32)[C@@H](CCl)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38ClFN4O3/c1-19-15-33(22(13-30)16-34(19)27(37)38-28(2,3)4)17-25(36)35-18-29(5,6)26-24(35)12-20(14-32-26)11-21-9-7-8-10-23(21)31/h7-10,12,14,19,22H,11,13,15-18H2,1-6H3/t19-,22+/m1/s1
• InChIKey: OTNNQHUHIHFPGN-KNQAVFIVSA-N
• XLogP: 4.98
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.10
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 86724042) is tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4F)cc32)[C@@H](CCl)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is OTNNQHUHIHFPGN-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H38ClFN4O3/c1-19-15-33(22(13-30)16-34(19)27(37)38-28(2,3)4)17-25(36)35-18-29(5,6)26-24(35)12-20(14-32-26)11-21-9-7-8-10-23(21)31/h7-10,12,14,19,22H,11,13,15-18H2,1-6H3/t19-,22+/m1/s1.

What are the key properties of tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 545.10 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86724042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).