7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile

C23H19ClFN9 — CID 165147720

IUPAC7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile
SMILESCc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3n[nH]nc32)c1F
InChIInChI=1S/C23H19ClFN9/c1-10-15(24)5-16-14(7-27-29-16)17(10)18-11(6-26)4-13-20(19(18)25)28-23(22-21(13)30-32-31-22)34-8-12(9-34)33(2)3/h4-5,7,12H,8-9H2,1-3H3,(H,27,29)(H,30,31,32)
InChIKeyLRCGLARSQYNIKB-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.77
Rot. Bonds3

About 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile

7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile (PubChem CID 165147720) has the molecular formula C23H19ClFN9 and a molecular weight of 475.92 g/mol. Its IUPAC name is 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile
PubChem CID165147720
Molecular FormulaC23H19ClFN9
Molecular Weight475.92 g/mol
Exact Mass475.14
IUPAC Name7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile
SMILESCc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3n[nH]nc32)c1F
InChIInChI=1S/C23H19ClFN9/c1-10-15(24)5-16-14(7-27-29-16)17(10)18-11(6-26)4-13-20(19(18)25)28-23(22-21(13)30-32-31-22)34-8-12(9-34)33(2)3/h4-5,7,12H,8-9H2,1-3H3,(H,27,29)(H,30,31,32)
InChIKeyLRCGLARSQYNIKB-UHFFFAOYSA-N
XLogP3.77
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(6-chloro-5-methyl-1H-indazol-4-yl)-1-[(2S,4S)-2-(cyanomethyl)piperidin-4-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinoline-8-carbonitrile
CID 157412442
6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
CID 176991873
N-ethyl-1-[6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-1,8-dimethyltriazolo[4,5-c]quinolin-4-yl]-N,3-dimethylazetidin-3-amine
CID 167306502
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-7-(5,6-dimethyl-1H-isoindol-4-yl)-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 163766016
2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
CID 166466232
6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile
CID 175897614
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine
CID 166803553
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 170945696
2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
CID 166466243
1-(6-chloro-8-fluoro-4-methyl-7-naphthalen-1-ylquinazolin-2-yl)-N,N-dimethylazetidin-3-amine
CID 170095993
tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314797

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile (CID 165147720) is 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile is Cc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3n[nH]nc32)c1F.
What is the InChIKey of 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is LRCGLARSQYNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN9/c1-10-15(24)5-16-14(7-27-29-16)17(10)18-11(6-26)4-13-20(19(18)25)28-23(22-21(13)30-32-31-22)34-8-12(9-34)33(2)3/h4-5,7,12H,8-9H2,1-3H3,(H,27,29)(H,30,31,32).
What are the key properties of 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile?
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 475.92 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2H-triazolo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 165147720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).