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

C32H34ClFN8 — CID 163766016

IUPAC2-[(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
SMILESCc1cc2c(c(-c3c(Cl)cc4c(nc(N5CC(N(C)C)C5)c5cnn([C@H]6CCN[C@H](CC#N)C6)c54)c3F)c1C)C=NC2
InChIInChI=1S/C32H34ClFN8/c1-17-9-19-12-36-13-24(19)27(18(17)2)28-26(33)11-23-30(29(28)34)39-32(41-15-22(16-41)40(3)4)25-14-38-42(31(23)25)21-6-8-37-20(10-21)5-7-35/h9,11,13-14,20-22,37H,5-6,8,10,12,15-16H2,1-4H3/t20-,21+/m1/s1
InChIKeyMCIRFLZXFCGGJP-RTWAWAEBSA-N
MW585.13 g/mol
LogP5.55
Rot. Bonds5

About 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

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 (PubChem CID 163766016) has the molecular formula C32H34ClFN8 and a molecular weight of 585.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163766016
Molecular FormulaC32H34ClFN8
Molecular Weight585.13 g/mol
Exact Mass584.26
IUPAC Name2-[(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
SMILESCc1cc2c(c(-c3c(Cl)cc4c(nc(N5CC(N(C)C)C5)c5cnn([C@H]6CCN[C@H](CC#N)C6)c54)c3F)c1C)C=NC2
InChIInChI=1S/C32H34ClFN8/c1-17-9-19-12-36-13-24(19)27(18(17)2)28-26(33)11-23-30(29(28)34)39-32(41-15-22(16-41)40(3)4)25-14-38-42(31(23)25)21-6-8-37-20(10-21)5-7-35/h9,11,13-14,20-22,37H,5-6,8,10,12,15-16H2,1-4H3/t20-,21+/m1/s1
InChIKeyMCIRFLZXFCGGJP-RTWAWAEBSA-N
XLogP5.55
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
CID 163939464
(E)-1-[4-[8-chloro-7-(2-chloro-3-methylphenyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166803666
2-[(2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892212
2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 168729941
tert-butyl (2R,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-methylpiperidine-1-carboxylate
CID 166803662
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
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
tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892364
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]piperidin-2-yl]acetonitrile
CID 159859538
tert-butyl (2S,4S)-4-[8-chloro-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 156892204
tert-butyl 2-(cyanomethyl)-4-[4-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 166803450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(c(-c3c(Cl)cc4c(nc(N5CC(N(C)C)C5)c5cnn([C@H]6CCN[C@H](CC#N)C6)c54)c3F)c1C)C=NC2.
What is the InChIKey of 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?
The InChIKey is MCIRFLZXFCGGJP-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H34ClFN8/c1-17-9-19-12-36-13-24(19)27(18(17)2)28-26(33)11-23-30(29(28)34)39-32(41-15-22(16-41)40(3)4)25-14-38-42(31(23)25)21-6-8-37-20(10-21)5-7-35/h9,11,13-14,20-22,37H,5-6,8,10,12,15-16H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.13 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163766016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).