tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C40H42FN7O3 — CID 156892334

IUPACtert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C40H42FN7O3/c1-24-19-31-36(35(41)33(24)30-13-7-10-25-9-6-11-26(21-43)34(25)30)45-38(50-23-29-12-8-17-46(29)5)32-22-44-48(37(31)32)28-15-18-47(27(20-28)14-16-42)39(49)51-40(2,3)4/h6-7,9-11,13,19,22,27-29H,8,12,14-15,17-18,20,23H2,1-5H3/t27-,28+,29+/m1/s1
InChIKeyFIRBKGCYYHHBCK-ULNSLHSMSA-N
MW687.82 g/mol
LogP8.05
Rot. Bonds6

About tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 156892334) has the molecular formula C40H42FN7O3 and a molecular weight of 687.82 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID156892334
Molecular FormulaC40H42FN7O3
Molecular Weight687.82 g/mol
Exact Mass687.33
IUPAC Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C40H42FN7O3/c1-24-19-31-36(35(41)33(24)30-13-7-10-25-9-6-11-26(21-43)34(25)30)45-38(50-23-29-12-8-17-46(29)5)32-22-44-48(37(31)32)28-15-18-47(27(20-28)14-16-42)39(49)51-40(2,3)4/h6-7,9-11,13,19,22,27-29H,8,12,14-15,17-18,20,23H2,1-5H3/t27-,28+,29+/m1/s1
InChIKeyFIRBKGCYYHHBCK-ULNSLHSMSA-N
XLogP8.05
TPSA120.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]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 156892121
8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
CID 156892294
tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 158637859
2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
CID 156892332
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)-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
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[6,8-dichloro-7-(3-chloro-2-methylphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 161463660
(2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid
CID 166791209
2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile
CID 166843056
2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 160659977
2-[(2S,4S)-1-but-2-ynoyl-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
CID 166791234

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 156892334) is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is FIRBKGCYYHHBCK-ULNSLHSMSA-N. The full InChI is InChI=1S/C40H42FN7O3/c1-24-19-31-36(35(41)33(24)30-13-7-10-25-9-6-11-26(21-43)34(25)30)45-38(50-23-29-12-8-17-46(29)5)32-22-44-48(37(31)32)28-15-18-47(27(20-28)14-16-42)39(49)51-40(2,3)4/h6-7,9-11,13,19,22,27-29H,8,12,14-15,17-18,20,23H2,1-5H3/t27-,28+,29+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 687.82 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-(8-cyanonaphthalen-1-yl)-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156892334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).