8-[1-[(2S,4S)-2-(cyanomethyl)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

C36H36FN7O — CID 156892168

IUPAC8-[1-[(2S,4S)-2-(cyanomethyl)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
SMILESCc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3cnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C36H36FN7O/c1-21-17-28-34(33(37)31(21)27-10-5-8-23-7-4-9-24(19-39)32(23)27)42-36(45-22(2)30-11-6-16-43(30)3)29-20-41-44(35(28)29)26-13-15-40-25(18-26)12-14-38/h4-5,7-10,17,20,22,25-26,30,40H,6,11-13,15-16,18H2,1-3H3/t22-,25+,26-,30-/m0/s1
InChIKeyNGPOCUSDIHDZAT-QXQHHZKDSA-N
MW601.73 g/mol
LogP6.79
Rot. Bonds6

About 8-[1-[(2S,4S)-2-(cyanomethyl)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

8-[1-[(2S,4S)-2-(cyanomethyl)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 (PubChem CID 156892168) has the molecular formula C36H36FN7O and a molecular weight of 601.73 g/mol. Its IUPAC name is 8-[1-[(2S,4S)-2-(cyanomethyl)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.

Molecular Properties

Compound Name8-[1-[(2S,4S)-2-(cyanomethyl)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
PubChem CID156892168
Molecular FormulaC36H36FN7O
Molecular Weight601.73 g/mol
Exact Mass601.30
IUPAC Name8-[1-[(2S,4S)-2-(cyanomethyl)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
SMILESCc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3cnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C36H36FN7O/c1-21-17-28-34(33(37)31(21)27-10-5-8-23-7-4-9-24(19-39)32(23)27)42-36(45-22(2)30-11-6-16-43(30)3)29-20-41-44(35(28)29)26-13-15-40-25(18-26)12-14-38/h4-5,7-10,17,20,22,25-26,30,40H,6,11-13,15-16,18H2,1-3H3/t22-,25+,26-,30-/m0/s1
InChIKeyNGPOCUSDIHDZAT-QXQHHZKDSA-N
XLogP6.79
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[1-[(2S,4S)-2-(cyanomethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2S,4S)-2-(cyanomethyl)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?
The IUPAC name of 8-[1-[(2S,4S)-2-(cyanomethyl)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 156892168) is 8-[1-[(2S,4S)-2-(cyanomethyl)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.
What is the SMILES notation for 8-[1-[(2S,4S)-2-(cyanomethyl)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?
The canonical SMILES for 8-[1-[(2S,4S)-2-(cyanomethyl)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 is Cc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3cnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12.
What is the InChIKey of 8-[1-[(2S,4S)-2-(cyanomethyl)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?
The InChIKey is NGPOCUSDIHDZAT-QXQHHZKDSA-N. The full InChI is InChI=1S/C36H36FN7O/c1-21-17-28-34(33(37)31(21)27-10-5-8-23-7-4-9-24(19-39)32(23)27)42-36(45-22(2)30-11-6-16-43(30)3)29-20-41-44(35(28)29)26-13-15-40-25(18-26)12-14-38/h4-5,7-10,17,20,22,25-26,30,40H,6,11-13,15-16,18H2,1-3H3/t22-,25+,26-,30-/m0/s1.
What are the key properties of 8-[1-[(2S,4S)-2-(cyanomethyl)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?
8-[1-[(2S,4S)-2-(cyanomethyl)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 has a molecular weight of 601.73 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2S,4S)-2-(cyanomethyl)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 is sourced from PubChem (CID 156892168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).