4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide

C26H24FN5O2S — CID 60548575

IUPAC4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
SMILESO=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C26H24FN5O2S/c27-19-10-8-18(9-11-19)26(34)29-22-6-1-7-23-21(22)5-2-14-31(23)17-25(33)30-24-12-13-28-32(24)16-20-4-3-15-35-20/h1,3-4,6-13,15H,2,5,14,16-17H2,(H,29,34)(H,30,33)
InChIKeyFZJABZAXUKAGMA-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.78
Rot. Bonds7

About 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide

4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide (PubChem CID 60548575) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
PubChem CID60548575
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
SMILESO=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C26H24FN5O2S/c27-19-10-8-18(9-11-19)26(34)29-22-6-1-7-23-21(22)5-2-14-31(23)17-25(33)30-24-12-13-28-32(24)16-20-4-3-15-35-20/h1,3-4,6-13,15H,2,5,14,16-17H2,(H,29,34)(H,30,33)
InChIKeyFZJABZAXUKAGMA-UHFFFAOYSA-N
XLogP4.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide (CID 60548575) is 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide is O=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)Nc1ccnn1Cc1cccs1.
What is the InChIKey of 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The InChIKey is FZJABZAXUKAGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c27-19-10-8-18(9-11-19)26(34)29-22-6-1-7-23-21(22)5-2-14-31(23)17-25(33)30-24-12-13-28-32(24)16-20-4-3-15-35-20/h1,3-4,6-13,15H,2,5,14,16-17H2,(H,29,34)(H,30,33).
What are the key properties of 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide is sourced from PubChem (CID 60548575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).