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

C30H29ClFN11 — CID 157412442

IUPAC7-(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
SMILESCc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3nnn([C@H]4CCN[C@H](CC#N)C4)c32)c1F
InChIInChI=1S/C30H29ClFN11/c1-15-22(31)10-23-21(12-36-38-23)24(15)25-16(11-34)8-20-27(26(25)32)37-30(42-13-19(14-42)41(2)3)28-29(20)43(40-39-28)18-5-7-35-17(9-18)4-6-33/h8,10,12,17-19,35H,4-5,7,9,13-14H2,1-3H3,(H,36,38)/t17-,18+/m1/s1
InChIKeyBOLDZDQWAXEHKG-MSOLQXFVSA-N
MW598.09 g/mol
LogP4.45
Rot. Bonds5

About 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

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 (PubChem CID 157412442) has the molecular formula C30H29ClFN11 and a molecular weight of 598.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID157412442
Molecular FormulaC30H29ClFN11
Molecular Weight598.09 g/mol
Exact Mass597.23
IUPAC Name7-(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
SMILESCc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3nnn([C@H]4CCN[C@H](CC#N)C4)c32)c1F
InChIInChI=1S/C30H29ClFN11/c1-15-22(31)10-23-21(12-36-38-23)24(15)25-16(11-34)8-20-27(26(25)32)37-30(42-13-19(14-42)41(2)3)28-29(20)43(40-39-28)18-5-7-35-17(9-18)4-6-33/h8,10,12,17-19,35H,4-5,7,9,13-14H2,1-3H3,(H,36,38)/t17-,18+/m1/s1
InChIKeyBOLDZDQWAXEHKG-MSOLQXFVSA-N
XLogP4.45
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.09
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cc2[nH]ncc2c1-c1c(C#N)cc2c(nc(N3CC(N(C)C)C3)c3nnn([C@H]4CCN[C@H](CC#N)C4)c32)c1F.
What is the InChIKey of 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?
The InChIKey is BOLDZDQWAXEHKG-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H29ClFN11/c1-15-22(31)10-23-21(12-36-38-23)24(15)25-16(11-34)8-20-27(26(25)32)37-30(42-13-19(14-42)41(2)3)28-29(20)43(40-39-28)18-5-7-35-17(9-18)4-6-33/h8,10,12,17-19,35H,4-5,7,9,13-14H2,1-3H3,(H,36,38)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.09 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157412442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).