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

C35H35ClF2N6O5 — CID 56847171

IUPAC1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCNCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C35H35ClF2N6O5/c1-3-47-33-21-44(28-7-5-22(37)17-25(28)36)42-34(33)35(45)41-23-6-8-30(26(38)18-23)49-29-9-10-40-27-20-32(31(46-2)19-24(27)29)48-16-4-13-43-14-11-39-12-15-43/h5-10,17-21,39H,3-4,11-16H2,1-2H3,(H,41,45)
InChIKeyZTWXXVQNMHSUKC-UHFFFAOYSA-N
MW693.15 g/mol
LogP6.48
Rot. Bonds13

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

1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide (PubChem CID 56847171) has the molecular formula C35H35ClF2N6O5 and a molecular weight of 693.15 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
PubChem CID56847171
Molecular FormulaC35H35ClF2N6O5
Molecular Weight693.15 g/mol
Exact Mass692.23
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCNCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C35H35ClF2N6O5/c1-3-47-33-21-44(28-7-5-22(37)17-25(28)36)42-34(33)35(45)41-23-6-8-30(26(38)18-23)49-29-9-10-40-27-20-32(31(46-2)19-24(27)29)48-16-4-13-43-14-11-39-12-15-43/h5-10,17-21,39H,3-4,11-16H2,1-2H3,(H,41,45)
InChIKeyZTWXXVQNMHSUKC-UHFFFAOYSA-N
XLogP6.48
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 56.48
H-Bond Donors ≤ 52
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-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide (CID 56847171) is 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide is CCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCNCC4)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-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
The InChIKey is ZTWXXVQNMHSUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N6O5/c1-3-47-33-21-44(28-7-5-22(37)17-25(28)36)42-34(33)35(45)41-23-6-8-30(26(38)18-23)49-29-9-10-40-27-20-32(31(46-2)19-24(27)29)48-16-4-13-43-14-11-39-12-15-43/h5-10,17-21,39H,3-4,11-16H2,1-2H3,(H,41,45).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-4-ethoxy-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide has a molecular weight of 693.15 g/mol, XLogP of 6.48, 13 rotatable bonds, 2 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-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56847171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).