N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide

C34H35FN6O4 — CID 127051734

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5C)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H35FN6O4/c1-23-9-4-5-10-29(23)41-22-28(38-39-41)34(42)37-24-11-12-31(26(35)19-24)45-30-13-14-36-27-21-33(32(43-2)20-25(27)30)44-18-8-17-40-15-6-3-7-16-40/h4-5,9-14,19-22H,3,6-8,15-18H2,1-2H3,(H,37,42)
InChIKeyYXJKOQCWVMSGQU-UHFFFAOYSA-N
MW610.69 g/mol
LogP6.57
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 127051734) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide
PubChem CID127051734
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5C)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H35FN6O4/c1-23-9-4-5-10-29(23)41-22-28(38-39-41)34(42)37-24-11-12-31(26(35)19-24)45-30-13-14-36-27-21-33(32(43-2)20-25(27)30)44-18-8-17-40-15-6-3-7-16-40/h4-5,9-14,19-22H,3,6-8,15-18H2,1-2H3,(H,37,42)
InChIKeyYXJKOQCWVMSGQU-UHFFFAOYSA-N
XLogP6.57
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide
CID 127051406
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
CID 73355490
1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide
CID 127053158
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
CID 118468080
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
CID 122182408
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 154637962
1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide
CID 134139014
1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea
CID 172824198
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
CID 141406115
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-carboxamide
CID 56846737
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
CID 141406112

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide (CID 127051734) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5C)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is YXJKOQCWVMSGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-23-9-4-5-10-29(23)41-22-28(38-39-41)34(42)37-24-11-12-31(26(35)19-24)45-30-13-14-36-27-21-33(32(43-2)20-25(27)30)44-18-8-17-40-15-6-3-7-16-40/h4-5,9-14,19-22H,3,6-8,15-18H2,1-2H3,(H,37,42).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 127051734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).