(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C21H19FN4O2 — CID 51930598

IUPAC(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C21H19FN4O2/c1-12-20(13(2)26(25-12)15-6-4-3-5-7-15)24-21(28)17-11-19(27)23-18-10-14(22)8-9-16(17)18/h3-10,17H,11H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeyOVVREQMAWSYCBZ-KRWDZBQOSA-N
MW378.41 g/mol
LogP3.69
Rot. Bonds3

About (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 51930598) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID51930598
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C21H19FN4O2/c1-12-20(13(2)26(25-12)15-6-4-3-5-7-15)24-21(28)17-11-19(27)23-18-10-14(22)8-9-16(17)18/h3-10,17H,11H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeyOVVREQMAWSYCBZ-KRWDZBQOSA-N
XLogP3.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 51930598) is (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21.
What is the InChIKey of (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is OVVREQMAWSYCBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12-20(13(2)26(25-12)15-6-4-3-5-7-15)24-21(28)17-11-19(27)23-18-10-14(22)8-9-16(17)18/h3-10,17H,11H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1.
What are the key properties of (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 51930598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).