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

C35H34FN7O — CID 156892316

IUPAC8-[1-[(2S,4S)-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
SMILESCc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C35H34FN7O/c1-21-16-28-33(32(36)30(21)27-10-4-7-22-6-3-8-23(18-38)31(22)27)41-35(44-20-26-9-5-15-42(26)2)29-19-40-43(34(28)29)25-12-14-39-24(17-25)11-13-37/h3-4,6-8,10,16,19,24-26,39H,5,9,11-12,14-15,17,20H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyYIAUQXZXMPIQDT-ZNZIZOMTSA-N
MW587.70 g/mol
LogP6.40
Rot. Bonds6

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

8-[1-[(2S,4S)-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 (PubChem CID 156892316) has the molecular formula C35H34FN7O and a molecular weight of 587.70 g/mol. Its IUPAC name is 8-[1-[(2S,4S)-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.

Molecular Properties

Compound Name8-[1-[(2S,4S)-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
PubChem CID156892316
Molecular FormulaC35H34FN7O
Molecular Weight587.70 g/mol
Exact Mass587.28
IUPAC Name8-[1-[(2S,4S)-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
SMILESCc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
InChIInChI=1S/C35H34FN7O/c1-21-16-28-33(32(36)30(21)27-10-4-7-22-6-3-8-23(18-38)31(22)27)41-35(44-20-26-9-5-15-42(26)2)29-19-40-43(34(28)29)25-12-14-39-24(17-25)11-13-37/h3-4,6-8,10,16,19,24-26,39H,5,9,11-12,14-15,17,20H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyYIAUQXZXMPIQDT-ZNZIZOMTSA-N
XLogP6.40
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile (CID 156892316) is 8-[1-[(2S,4S)-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.
What is the SMILES notation for 8-[1-[(2S,4S)-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?
The canonical SMILES for 8-[1-[(2S,4S)-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 is Cc1cc2c(nc(OC[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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?
The InChIKey is YIAUQXZXMPIQDT-ZNZIZOMTSA-N. The full InChI is InChI=1S/C35H34FN7O/c1-21-16-28-33(32(36)30(21)27-10-4-7-22-6-3-8-23(18-38)31(22)27)41-35(44-20-26-9-5-15-42(26)2)29-19-40-43(34(28)29)25-12-14-39-24(17-25)11-13-37/h3-4,6-8,10,16,19,24-26,39H,5,9,11-12,14-15,17,20H2,1-2H3/t24-,25+,26+/m1/s1.
What are the key properties of 8-[1-[(2S,4S)-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?
8-[1-[(2S,4S)-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 has a molecular weight of 587.70 g/mol, XLogP of 6.40, 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 156892316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).