N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

C34H35F2N7O5 — CID 134144757

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C34H35F2N7O5/c1-40-14-16-42(17-15-40)13-4-18-47-31-21-27-25(20-30(31)46-3)28(11-12-37-27)48-29-10-7-23(19-26(29)36)38-33(44)32-39-43(34(45)41(32)2)24-8-5-22(35)6-9-24/h5-12,19-21H,4,13-18H2,1-3H3,(H,38,44)
InChIKeyRCVBRHXARSKFDV-UHFFFAOYSA-N
MW659.69 g/mol
LogP4.47
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 134144757) has the molecular formula C34H35F2N7O5 and a molecular weight of 659.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
PubChem CID134144757
Molecular FormulaC34H35F2N7O5
Molecular Weight659.69 g/mol
Exact Mass659.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C34H35F2N7O5/c1-40-14-16-42(17-15-40)13-4-18-47-31-21-27-25(20-30(31)46-3)28(11-12-37-27)48-29-10-7-23(19-26(29)36)38-33(44)32-39-43(34(45)41(32)2)24-8-5-22(35)6-9-24/h5-12,19-21H,4,13-18H2,1-3H3,(H,38,44)
InChIKeyRCVBRHXARSKFDV-UHFFFAOYSA-N
XLogP4.47
TPSA115.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
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2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874
2-Benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-3,4-dihydropyrimidin-4-one
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5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
CID 11858027
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(2-fluorophenyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858028

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 134144757) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The InChIKey is RCVBRHXARSKFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O5/c1-40-14-16-42(17-15-40)13-4-18-47-31-21-27-25(20-30(31)46-3)28(11-12-37-27)48-29-10-7-23(19-26(29)36)38-33(44)32-39-43(34(45)41(32)2)24-8-5-22(35)6-9-24/h5-12,19-21H,4,13-18H2,1-3H3,(H,38,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 659.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134144757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).