2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile

C28H31F3N6O — CID 171362927

IUPAC2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)CC2(F)F)C1
InChIInChI=1S/C28H31F3N6O/c1-3-22(38)37-13-27(14-37)9-10-36(15-28(27,30)31)26-18(11-32)24(17-5-4-6-20(29)25(17)34-26)23-16(2)7-8-21-19(23)12-33-35-21/h3-6,16,19,21,23,33,35H,1,7-10,12-15H2,2H3
InChIKeyLUYUVOQEEHNQJT-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.71
Rot. Bonds3

About 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (PubChem CID 171362927) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
PubChem CID171362927
Molecular FormulaC28H31F3N6O
Molecular Weight524.59 g/mol
Exact Mass524.25
IUPAC Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)CC2(F)F)C1
InChIInChI=1S/C28H31F3N6O/c1-3-22(38)37-13-27(14-37)9-10-36(15-28(27,30)31)26-18(11-32)24(17-5-4-6-20(29)25(17)34-26)23-16(2)7-8-21-19(23)12-33-35-21/h3-6,16,19,21,23,33,35H,1,7-10,12-15H2,2H3
InChIKeyLUYUVOQEEHNQJT-UHFFFAOYSA-N
XLogP3.71
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile with MolForge

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Related Compounds

US20240059703, Example 12-27
CID 167037079
US20240059703, Example 1-13
CID 171362915
US20240059703, Example 1-14
CID 171362916
US20240059703, Example 1-39
CID 171362924
US20240059703, Example 1-44
CID 171362928
US20240059703, Example 1-46
CID 171362932
US20240059703, Example 1-49
CID 171362933
US20240059703, Example 1-51
CID 171362935
US20240059703, Example 13-6
CID 171362940
US20240059703, Example 13-7
CID 171362941
US20240059703, Example 13-8
CID 171362942
US20240059703, Example 13-10
CID 171362944

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 171362927) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)CC2(F)F)C1.
What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The InChIKey is LUYUVOQEEHNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-3-22(38)37-13-27(14-37)9-10-36(15-28(27,30)31)26-18(11-32)24(17-5-4-6-20(29)25(17)34-26)23-16(2)7-8-21-19(23)12-33-35-21/h3-6,16,19,21,23,33,35H,1,7-10,12-15H2,2H3.
What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile has a molecular weight of 524.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171362927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).