1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide

C28H23ClFN5O5 — CID 56847431

IUPAC1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIInChI=1S/C28H23ClFN5O5/c1-4-39-25-15-35(21-7-5-16(30)11-19(21)29)34-27(25)28(36)33-26-8-6-17(14-32-26)40-22-9-10-31-20-13-24(38-3)23(37-2)12-18(20)22/h5-15H,4H2,1-3H3,(H,32,33,36)
InChIKeyFGWZLACWXJYNPY-UHFFFAOYSA-N
MW563.97 g/mol
LogP6.07
Rot. Bonds9

About 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide

1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide (PubChem CID 56847431) has the molecular formula C28H23ClFN5O5 and a molecular weight of 563.97 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
PubChem CID56847431
Molecular FormulaC28H23ClFN5O5
Molecular Weight563.97 g/mol
Exact Mass563.14
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIInChI=1S/C28H23ClFN5O5/c1-4-39-25-15-35(21-7-5-16(30)11-19(21)29)34-27(25)28(36)33-26-8-6-17(14-32-26)40-22-9-10-31-20-13-24(38-3)23(37-2)12-18(20)22/h5-15H,4H2,1-3H3,(H,32,33,36)
InChIKeyFGWZLACWXJYNPY-UHFFFAOYSA-N
XLogP6.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide (CID 56847431) is 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide is CCOc1cn(-c2ccc(F)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?
The InChIKey is FGWZLACWXJYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O5/c1-4-39-25-15-35(21-7-5-16(30)11-19(21)29)34-27(25)28(36)33-26-8-6-17(14-32-26)40-22-9-10-31-20-13-24(38-3)23(37-2)12-18(20)22/h5-15H,4H2,1-3H3,(H,32,33,36).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide has a molecular weight of 563.97 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide is sourced from PubChem (CID 56847431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).