2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile

C27H29F3N6O — CID 171362924

IUPAC2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2(F)F
InChIInChI=1S/C27H29F3N6O/c1-3-21(37)35-11-26(12-35)13-36(14-27(26,29)30)25-17(9-31)23(16-5-4-6-19(28)24(16)33-25)22-15(2)7-8-20-18(22)10-32-34-20/h3-6,15,18,20,22,32,34H,1,7-8,10-14H2,2H3
InChIKeyHEHIRZIKRZJVBU-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.32
Rot. Bonds3

About 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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[3.4]octan-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 171362924) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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[3.4]octan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
PubChem CID171362924
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2(F)F
InChIInChI=1S/C27H29F3N6O/c1-3-21(37)35-11-26(12-35)13-36(14-27(26,29)30)25-17(9-31)23(16-5-4-6-19(28)24(16)33-25)22-15(2)7-8-20-18(22)10-32-34-20/h3-6,15,18,20,22,32,34H,1,7-8,10-14H2,2H3
InChIKeyHEHIRZIKRZJVBU-UHFFFAOYSA-N
XLogP3.32
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.32
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[3.4]octan-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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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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[3.4]octan-7-yl)-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 171362924) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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[3.4]octan-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[3.4]octan-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(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2(F)F.
What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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 HEHIRZIKRZJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-3-21(37)35-11-26(12-35)13-36(14-27(26,29)30)25-17(9-31)23(16-5-4-6-19(28)24(16)33-25)22-15(2)7-8-20-18(22)10-32-34-20/h3-6,15,18,20,22,32,34H,1,7-8,10-14H2,2H3.
What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-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[3.4]octan-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 510.56 g/mol, XLogP of 3.32, 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[3.4]octan-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 171362924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).