(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine

C20H24F2N6S — CID 139359043

IUPAC(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cncc(N3CCC34CCN(SC)CC4)c2)[nH]1)C(F)F
InChIInChI=1S/C20H24F2N6S/c1-29-27-7-4-20(5-8-27)6-9-28(20)15-10-14(11-24-12-15)17-13-25-18(26-17)3-2-16(23)19(21)22/h2-3,10-13,19,23H,4-9H2,1H3,(H,25,26)/b3-2-,23-16-
InChIKeyFJKWKAZYMIUWFU-PMFOLYODSA-N
MW418.52 g/mol
LogP4.09
Rot. Bonds6

About (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139359043) has the molecular formula C20H24F2N6S and a molecular weight of 418.52 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139359043
Molecular FormulaC20H24F2N6S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cncc(N3CCC34CCN(SC)CC4)c2)[nH]1)C(F)F
InChIInChI=1S/C20H24F2N6S/c1-29-27-7-4-20(5-8-27)6-9-28(20)15-10-14(11-24-12-15)17-13-25-18(26-17)3-2-16(23)19(21)22/h2-3,10-13,19,23H,4-9H2,1H3,(H,25,26)/b3-2-,23-16-
InChIKeyFJKWKAZYMIUWFU-PMFOLYODSA-N
XLogP4.09
TPSA71.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine (CID 139359043) is (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(/C=C\c1ncc(-c2cncc(N3CCC34CCN(SC)CC4)c2)[nH]1)C(F)F.
What is the InChIKey of (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is FJKWKAZYMIUWFU-PMFOLYODSA-N. The full InChI is InChI=1S/C20H24F2N6S/c1-29-27-7-4-20(5-8-27)6-9-28(20)15-10-14(11-24-12-15)17-13-25-18(26-17)3-2-16(23)19(21)22/h2-3,10-13,19,23H,4-9H2,1H3,(H,25,26)/b3-2-,23-16-.
What are the key properties of (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 418.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139359043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).