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

C27H26F2N6O — CID 167037690

IUPAC8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCCC4(F)F)C2)C1
InChIInChI=1S/C27H26F2N6O/c1-3-21(36)35-14-26(15-35)9-10-34(13-26)25-18(11-30)23(17-5-4-8-27(28,29)24(17)32-25)22-16(2)6-7-20-19(22)12-31-33-20/h3,6-7,12H,1,4-5,8-10,13-15H2,2H3,(H,31,33)
InChIKeyCWJUQLHBDVMSLJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.46
Rot. Bonds3

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

8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 167037690) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile
PubChem CID167037690
Molecular FormulaC27H26F2N6O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCCC4(F)F)C2)C1
InChIInChI=1S/C27H26F2N6O/c1-3-21(36)35-14-26(15-35)9-10-34(13-26)25-18(11-30)23(17-5-4-8-27(28,29)24(17)32-25)22-16(2)6-7-20-19(22)12-31-33-20/h3,6-7,12H,1,4-5,8-10,13-15H2,2H3,(H,31,33)
InChIKeyCWJUQLHBDVMSLJ-UHFFFAOYSA-N
XLogP4.46
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile (CID 167037690) is 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCCC4(F)F)C2)C1.
What is the InChIKey of 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is CWJUQLHBDVMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-3-21(36)35-14-26(15-35)9-10-34(13-26)25-18(11-30)23(17-5-4-8-27(28,29)24(17)32-25)22-16(2)6-7-20-19(22)12-31-33-20/h3,6-7,12H,1,4-5,8-10,13-15H2,2H3,(H,31,33).
What are the key properties of 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile?
8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,7-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 167037690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).