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

C26H28F2N8 — CID 167306502

IUPACN-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
SMILESCCN(C)C1(C)CN(c2nc3c(F)c(-c4c(C)c(F)cc5[nH]ncc45)c(C)cc3c3c2nnn3C)C1
InChIInChI=1S/C26H28F2N8/c1-7-34(5)26(4)11-36(12-26)25-23-24(35(6)33-32-23)15-8-13(2)19(21(28)22(15)30-25)20-14(3)17(27)9-18-16(20)10-29-31-18/h8-10H,7,11-12H2,1-6H3,(H,29,31)
InChIKeyDIVMFBHRQXKYLD-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.49
Rot. Bonds4

About 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

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 (PubChem CID 167306502) has the molecular formula C26H28F2N8 and a molecular weight of 490.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167306502
Molecular FormulaC26H28F2N8
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC NameN-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
SMILESCCN(C)C1(C)CN(c2nc3c(F)c(-c4c(C)c(F)cc5[nH]ncc45)c(C)cc3c3c2nnn3C)C1
InChIInChI=1S/C26H28F2N8/c1-7-34(5)26(4)11-36(12-26)25-23-24(35(6)33-32-23)15-8-13(2)19(21(28)22(15)30-25)20-14(3)17(27)9-18-16(20)10-29-31-18/h8-10H,7,11-12H2,1-6H3,(H,29,31)
InChIKeyDIVMFBHRQXKYLD-UHFFFAOYSA-N
XLogP4.49
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
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
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
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
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
7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-piperidin-4-ylpyrazolo[4,5-c]quinoline
CID 166803532
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
CID 176991913
2-[(2S,4S)-1-but-2-ynoyl-4-[7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159594775
(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534932
4-bromo-6-fluoro-5-methyl-1H-indazole
CID 139508183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)C1(C)CN(c2nc3c(F)c(-c4c(C)c(F)cc5[nH]ncc45)c(C)cc3c3c2nnn3C)C1.
What is the InChIKey of 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?
The InChIKey is DIVMFBHRQXKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8/c1-7-34(5)26(4)11-36(12-26)25-23-24(35(6)33-32-23)15-8-13(2)19(21(28)22(15)30-25)20-14(3)17(27)9-18-16(20)10-29-31-18/h8-10H,7,11-12H2,1-6H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 490.56 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).