1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide

C36H37ClF2N6O5 — CID 56847043

IUPAC1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C36H37ClF2N6O5/c1-4-48-34-22-45(29-8-6-23(38)18-26(29)37)42-35(34)36(46)41-24-7-9-31(27(39)19-24)50-30-10-11-40-28-21-33(32(47-3)20-25(28)30)49-17-5-12-44-15-13-43(2)14-16-44/h6-11,18-22H,4-5,12-17H2,1-3H3,(H,41,46)
InChIKeyLOXJNCTVKMCIKN-UHFFFAOYSA-N
MW707.18 g/mol
LogP6.82
Rot. Bonds13

About 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide

1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide (PubChem CID 56847043) has the molecular formula C36H37ClF2N6O5 and a molecular weight of 707.18 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
PubChem CID56847043
Molecular FormulaC36H37ClF2N6O5
Molecular Weight707.18 g/mol
Exact Mass706.25
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C36H37ClF2N6O5/c1-4-48-34-22-45(29-8-6-23(38)18-26(29)37)42-35(34)36(46)41-24-7-9-31(27(39)19-24)50-30-10-11-40-28-21-33(32(47-3)20-25(28)30)49-17-5-12-44-15-13-43(2)14-16-44/h6-11,18-22H,4-5,12-17H2,1-3H3,(H,41,46)
InChIKeyLOXJNCTVKMCIKN-UHFFFAOYSA-N
XLogP6.82
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide (CID 56847043) is 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide is CCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(F)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
The InChIKey is LOXJNCTVKMCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF2N6O5/c1-4-48-34-22-45(29-8-6-23(38)18-26(29)37)42-35(34)36(46)41-24-7-9-31(27(39)19-24)50-30-10-11-40-28-21-33(32(47-3)20-25(28)30)49-17-5-12-44-15-13-43(2)14-16-44/h6-11,18-22H,4-5,12-17H2,1-3H3,(H,41,46).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide has a molecular weight of 707.18 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56847043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).