4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide

C25H25FN4O3 — CID 122431380

IUPAC4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3cn[nH]c3C)ccc12
InChIInChI=1S/C25H25FN4O3/c1-4-33-24-13-22(19-8-6-18(26)12-23(19)32-3)29-21-11-16(5-7-20(21)24)25(31)27-10-9-17-14-28-30-15(17)2/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyMQBNJVPURMTEHJ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.45
Rot. Bonds8

About 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide

4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide (PubChem CID 122431380) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide
PubChem CID122431380
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3cn[nH]c3C)ccc12
InChIInChI=1S/C25H25FN4O3/c1-4-33-24-13-22(19-8-6-18(26)12-23(19)32-3)29-21-11-16(5-7-20(21)24)25(31)27-10-9-17-14-28-30-15(17)2/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyMQBNJVPURMTEHJ-UHFFFAOYSA-N
XLogP4.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide (CID 122431380) is 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3cn[nH]c3C)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide?
The InChIKey is MQBNJVPURMTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-4-33-24-13-22(19-8-6-18(26)12-23(19)32-3)29-21-11-16(5-7-20(21)24)25(31)27-10-9-17-14-28-30-15(17)2/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide?
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).