8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

C25H20ClFN6O — CID 155208725

IUPAC8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)cnc3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CC1
InChIInChI=1S/C25H20ClFN6O/c1-3-20(34)32-6-8-33(9-7-32)25-15(11-28)12-29-24-16(25)10-18(27)22(23(24)26)21-14(2)4-5-19-17(21)13-30-31-19/h3-5,10,12-13H,1,6-9H2,2H3,(H,30,31)
InChIKeyQRWZMFAPMFPWJE-UHFFFAOYSA-N
MW474.93 g/mol
LogP4.59
Rot. Bonds3

About 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 155208725) has the molecular formula C25H20ClFN6O and a molecular weight of 474.93 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
PubChem CID155208725
Molecular FormulaC25H20ClFN6O
Molecular Weight474.93 g/mol
Exact Mass474.14
IUPAC Name8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)cnc3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CC1
InChIInChI=1S/C25H20ClFN6O/c1-3-20(34)32-6-8-33(9-7-32)25-15(11-28)12-29-24-16(25)10-18(27)22(23(24)26)21-14(2)4-5-19-17(21)13-30-31-19/h3-5,10,12-13H,1,6-9H2,2H3,(H,30,31)
InChIKeyQRWZMFAPMFPWJE-UHFFFAOYSA-N
XLogP4.59
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.59
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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Related Compounds

1-(4-(6-Chloro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118019010
Acrylamide form
CID 130377679
Aziridine form
CID 137348769
2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile
CID 156792312
2-[(2S,4S)-4-[8-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-4-[3-[ethyl(methyl)amino]azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
CID 168189137
US10023557, Example 54
CID 118665197
US10023557, Example 75
CID 118665301
US11702409, Example 11a
CID 166026505
3-amino-7-chloro-4-(7-fluoro-5-methyl-1H-indazol-4-yl)-1H-1,5-naphthyridin-2-one
CID 172291810
US11702409, Example 10a
CID 156792197
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 145946084
1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525195

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (CID 155208725) is 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)cnc3c(Cl)c(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CC1.
What is the InChIKey of 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The InChIKey is QRWZMFAPMFPWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O/c1-3-20(34)32-6-8-33(9-7-32)25-15(11-28)12-29-24-16(25)10-18(27)22(23(24)26)21-14(2)4-5-19-17(21)13-30-31-19/h3-5,10,12-13H,1,6-9H2,2H3,(H,30,31).
What are the key properties of 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 474.93 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 155208725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).