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

C28H28F2N6O — CID 167037010

IUPAC2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5[nH]ncc45)c1C#N)CCC(C)C3)CC2(F)F
InChIInChI=1S/C28H28F2N6O/c1-4-23(37)35-12-27(13-35)14-36(15-28(27,29)30)26-19(10-31)25(18-7-5-16(2)9-22(18)33-26)24-17(3)6-8-21-20(24)11-32-34-21/h4,6,8,11,16H,1,5,7,9,12-15H2,2-3H3,(H,32,34)
InChIKeyUFLLKZOHQYPZNU-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.40
Rot. Bonds3

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

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 167037010) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID167037010
Molecular FormulaC28H28F2N6O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5[nH]ncc45)c1C#N)CCC(C)C3)CC2(F)F
InChIInChI=1S/C28H28F2N6O/c1-4-23(37)35-12-27(13-35)14-36(15-28(27,29)30)26-19(10-31)25(18-7-5-16(2)9-22(18)33-26)24-17(3)6-8-21-20(24)11-32-34-21/h4,6,8,11,16H,1,5,7,9,12-15H2,2-3H3,(H,32,34)
InChIKeyUFLLKZOHQYPZNU-UHFFFAOYSA-N
XLogP4.40
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 167037010) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5[nH]ncc45)c1C#N)CCC(C)C3)CC2(F)F.
What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is UFLLKZOHQYPZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-4-23(37)35-12-27(13-35)14-36(15-28(27,29)30)26-19(10-31)25(18-7-5-16(2)9-22(18)33-26)24-17(3)6-8-21-20(24)11-32-34-21/h4,6,8,11,16H,1,5,7,9,12-15H2,2-3H3,(H,32,34).
What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 502.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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)-7-methyl-4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 167037010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).