N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol

C27H34FN7S — CID 143894746

About N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol

N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol (PubChem CID 143894746) has the molecular formula C27H34FN7S and a molecular weight of 507.68 g/mol. Its IUPAC name is N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol.

Molecular Properties

• Compound Name: N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol
• PubChem CID: 143894746
• Molecular Formula: C27H34FN7S
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol
• SMILES: CS.[H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(NCC)C3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C26H30FN7.CH4S/c1-2-29-20-16-33(17-20)26-10-4-8-21(32-26)22-15-30-25(31-22)12-11-24(28)34-13-5-9-23(34)18-6-3-7-19(27)14-18;1-2/h3-4,6-8,10-12,14-15,20,23,28-29H,2,5,9,13,16-17H2,1H3,(H,30,31);2H,1H3/b12-11-,28-24-;/t23-;/m1./s1
• InChIKey: RPYCKGWDDSSFCA-SWMXAHCZSA-N
• XLogP: 4.78
• TPSA: 83.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol?

The IUPAC name of N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol (CID 143894746) is N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol.

What is the SMILES notation for N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol?

The canonical SMILES for N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol is CS.[H]/N=C(/C=C\c1ncc(-c2cccc(N3CC(NCC)C3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol?

The InChIKey is RPYCKGWDDSSFCA-SWMXAHCZSA-N. The full InChI is InChI=1S/C26H30FN7.CH4S/c1-2-29-20-16-33(17-20)26-10-4-8-21(32-26)22-15-30-25(31-22)12-11-24(28)34-13-5-9-23(34)18-6-3-7-19(27)14-18;1-2/h3-4,6-8,10-12,14-15,20,23,28-29H,2,5,9,13,16-17H2,1H3,(H,30,31);2H,1H3/b12-11-,28-24-;/t23-;/m1./s1.

What are the key properties of N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol?

N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol has a molecular weight of 507.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol is sourced from PubChem (CID 143894746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).