(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one

C32H39ClFN7O2 — CID 166542746

IUPAC(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ncc2c(-c2c(N3CCN(C4COC4)CC34CCC4)nn(C3CC4(C3)CN(C(=O)/C=C/CF)C4)c2C)c1Cl
InChIInChI=1S/C32H39ClFN7O2/c1-20-11-25-24(14-35-36-25)28(29(20)33)27-21(2)41(22-12-31(13-22)17-39(18-31)26(42)5-3-8-34)37-30(27)40-10-9-38(23-15-43-16-23)19-32(40)6-4-7-32/h3,5,11,14,22-23H,4,6-10,12-13,15-19H2,1-2H3,(H,35,36)/b5-3+
InChIKeyJXACDKOVCMISJT-HWKANZROSA-N
MW608.16 g/mol
LogP4.83
Rot. Bonds6

About (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one

(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one (PubChem CID 166542746) has the molecular formula C32H39ClFN7O2 and a molecular weight of 608.16 g/mol. Its IUPAC name is (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one
PubChem CID166542746
Molecular FormulaC32H39ClFN7O2
Molecular Weight608.16 g/mol
Exact Mass607.28
IUPAC Name(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ncc2c(-c2c(N3CCN(C4COC4)CC34CCC4)nn(C3CC4(C3)CN(C(=O)/C=C/CF)C4)c2C)c1Cl
InChIInChI=1S/C32H39ClFN7O2/c1-20-11-25-24(14-35-36-25)28(29(20)33)27-21(2)41(22-12-31(13-22)17-39(18-31)26(42)5-3-8-34)37-30(27)40-10-9-38(23-15-43-16-23)19-32(40)6-4-7-32/h3,5,11,14,22-23H,4,6-10,12-13,15-19H2,1-2H3,(H,35,36)/b5-3+
InChIKeyJXACDKOVCMISJT-HWKANZROSA-N
XLogP4.83
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one (CID 166542746) is (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one is Cc1cc2[nH]ncc2c(-c2c(N3CCN(C4COC4)CC34CCC4)nn(C3CC4(C3)CN(C(=O)/C=C/CF)C4)c2C)c1Cl.
What is the InChIKey of (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one?
The InChIKey is JXACDKOVCMISJT-HWKANZROSA-N. The full InChI is InChI=1S/C32H39ClFN7O2/c1-20-11-25-24(14-35-36-25)28(29(20)33)27-21(2)41(22-12-31(13-22)17-39(18-31)26(42)5-3-8-34)37-30(27)40-10-9-38(23-15-43-16-23)19-32(40)6-4-7-32/h3,5,11,14,22-23H,4,6-10,12-13,15-19H2,1-2H3,(H,35,36)/b5-3+.
What are the key properties of (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one?
(E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one has a molecular weight of 608.16 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 166542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).