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

C34H36ClFN8O — CID 159594775

IUPAC2-[(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
SMILESCC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc(C)c5Cl)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C34H36ClFN8O/c1-7-9-26(45)43-15-13-23(17-22(43)12-14-37)44-32-25-16-21(3)27(24-11-8-10-20(2)28(24)35)29(36)30(25)38-33(31(32)39-40-44)42-18-34(4,19-42)41(5)6/h8,10-11,16,22-23H,12-13,15,17-19H2,1-6H3/t22-,23+/m1/s1
InChIKeyMKRSHZAAVCDZTK-PKTZIBPZSA-N
MW627.17 g/mol
LogP5.67
Rot. Bonds5

About 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

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 (PubChem CID 159594775) has the molecular formula C34H36ClFN8O and a molecular weight of 627.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159594775
Molecular FormulaC34H36ClFN8O
Molecular Weight627.17 g/mol
Exact Mass626.27
IUPAC Name2-[(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
SMILESCC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc(C)c5Cl)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C34H36ClFN8O/c1-7-9-26(45)43-15-13-23(17-22(43)12-14-37)44-32-25-16-21(3)27(24-11-8-10-20(2)28(24)35)29(36)30(25)38-33(31(32)39-40-44)42-18-34(4,19-42)41(5)6/h8,10-11,16,22-23H,12-13,15,17-19H2,1-6H3/t22-,23+/m1/s1
InChIKeyMKRSHZAAVCDZTK-PKTZIBPZSA-N
XLogP5.67
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.17
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159766851
2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
CID 166466135
2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 159270163
2-[(2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorotriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 161302970
8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
CID 166803451
2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 165145453
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
2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
CID 162462981
tert-butyl (2S,4S)-4-[7-(2-chloro-3-methylphenyl)-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 157179554
8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
CID 156892151
tert-butyl (2S,4S)-4-[7-bromo-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 166466252
2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 159105977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc(C)c5Cl)c(C)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 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?
The InChIKey is MKRSHZAAVCDZTK-PKTZIBPZSA-N. The full InChI is InChI=1S/C34H36ClFN8O/c1-7-9-26(45)43-15-13-23(17-22(43)12-14-37)44-32-25-16-21(3)27(24-11-8-10-20(2)28(24)35)29(36)30(25)38-33(31(32)39-40-44)42-18-34(4,19-42)41(5)6/h8,10-11,16,22-23H,12-13,15,17-19H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 627.17 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159594775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).