tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate

C31H39FN8O2 — CID 146410339

About tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate (PubChem CID 146410339) has the molecular formula C31H39FN8O2 and a molecular weight of 574.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate
• PubChem CID: 146410339
• Molecular Formula: C31H39FN8O2
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(NCCNC(=O)OC(C)(C)C)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C31H39FN8O2/c1-31(2,3)42-30(41)35-15-14-34-23-19-39(20-23)29-11-5-9-24(38-29)25-18-36-28(37-25)13-12-27(33)40-16-6-10-26(40)21-7-4-8-22(32)17-21/h4-5,7-9,11-13,17-18,23,26,33-34H,6,10,14-16,19-20H2,1-3H3,(H,35,41)(H,36,37)/b13-12-,33-27-
• InChIKey: HBTJVEKXWNIHKG-YKGDKHKCSA-N
• XLogP: 4.74
• TPSA: 122.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate (CID 146410339) is tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(NCCNC(=O)OC(C)(C)C)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate?

The InChIKey is HBTJVEKXWNIHKG-YKGDKHKCSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-31(2,3)42-30(41)35-15-14-34-23-19-39(20-23)29-11-5-9-24(38-29)25-18-36-28(37-25)13-12-27(33)40-16-6-10-26(40)21-7-4-8-22(32)17-21/h4-5,7-9,11-13,17-18,23,26,33-34H,6,10,14-16,19-20H2,1-3H3,(H,35,41)(H,36,37)/b13-12-,33-27-.

What are the key properties of tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate has a molecular weight of 574.71 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 146410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).