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

C44H55FN8O4 — CID 156892159

IUPACtert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C44H55FN8O4/c1-25-21-35-32(23-48-53(35)36-13-9-10-19-55-36)38(27(25)3)37-26(2)20-31-40(39(37)45)49-42(56-28(4)34-12-11-17-50(34)8)33-24-47-52(41(31)33)30-15-18-51(29(22-30)14-16-46)43(54)57-44(5,6)7/h20-21,23-24,28-30,34,36H,9-15,17-19,22H2,1-8H3/t28-,29+,30-,34-,36?/m0/s1
InChIKeyVLBKDQIFMSCNCN-IQOXMKJUSA-N
MW778.97 g/mol
LogP9.08
Rot. Bonds7

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

tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 156892159) has the molecular formula C44H55FN8O4 and a molecular weight of 778.97 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID156892159
Molecular FormulaC44H55FN8O4
Molecular Weight778.97 g/mol
Exact Mass778.43
IUPAC Nametert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C44H55FN8O4/c1-25-21-35-32(23-48-53(35)36-13-9-10-19-55-36)38(27(25)3)37-26(2)20-31-40(39(37)45)49-42(56-28(4)34-12-11-17-50(34)8)33-24-47-52(41(31)33)30-15-18-51(29(22-30)14-16-46)43(54)57-44(5,6)7/h20-21,23-24,28-30,34,36H,9-15,17-19,22H2,1-8H3/t28-,29+,30-,34-,36?/m0/s1
InChIKeyVLBKDQIFMSCNCN-IQOXMKJUSA-N
XLogP9.08
TPSA123.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 156892159) is tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1C.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is VLBKDQIFMSCNCN-IQOXMKJUSA-N. The full InChI is InChI=1S/C44H55FN8O4/c1-25-21-35-32(23-48-53(35)36-13-9-10-19-55-36)38(27(25)3)37-26(2)20-31-40(39(37)45)49-42(56-28(4)34-12-11-17-50(34)8)33-24-47-52(41(31)33)30-15-18-51(29(22-30)14-16-46)43(54)57-44(5,6)7/h20-21,23-24,28-30,34,36H,9-15,17-19,22H2,1-8H3/t28-,29+,30-,34-,36?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 778.97 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156892159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).