N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide

C23H22FN5O2 — CID 122431371

IUPACN-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3cc(N)n[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/c1-2-31-21-13-19(14-3-6-16(24)7-4-14)27-20-11-15(5-8-18(20)21)23(30)26-10-9-17-12-22(25)29-28-17/h3-8,11-13H,2,9-10H2,1H3,(H,26,30)(H3,25,28,29)
InChIKeyMISDBBFEZLYCLK-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.72
Rot. Bonds7

About N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide

N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (PubChem CID 122431371) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
PubChem CID122431371
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3cc(N)n[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/c1-2-31-21-13-19(14-3-6-16(24)7-4-14)27-20-11-15(5-8-18(20)21)23(30)26-10-9-17-12-22(25)29-28-17/h3-8,11-13H,2,9-10H2,1H3,(H,26,30)(H3,25,28,29)
InChIKeyMISDBBFEZLYCLK-UHFFFAOYSA-N
XLogP3.72
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The IUPAC name of N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (CID 122431371) is N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.
What is the SMILES notation for N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The canonical SMILES for N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3cc(N)n[nH]3)ccc12.
What is the InChIKey of N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The InChIKey is MISDBBFEZLYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-2-31-21-13-19(14-3-6-16(24)7-4-14)27-20-11-15(5-8-18(20)21)23(30)26-10-9-17-12-22(25)29-28-17/h3-8,11-13H,2,9-10H2,1H3,(H,26,30)(H3,25,28,29).
What are the key properties of N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-pyrazol-5-yl)ethyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).