(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C17H18ClFN4O2 — CID 97157046

IUPAC(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nn(CCNC(=O)[C@@H]2CC(=O)Nc3ccc(F)cc32)c(C)c1Cl
InChIInChI=1S/C17H18ClFN4O2/c1-9-16(18)10(2)23(22-9)6-5-20-17(25)13-8-15(24)21-14-4-3-11(19)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,20,25)(H,21,24)/t13-/m1/s1
InChIKeyVAKIGALIZWAWCC-CYBMUJFWSA-N
MW364.81 g/mol
LogP2.53
Rot. Bonds4

About (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97157046) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97157046
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nn(CCNC(=O)[C@@H]2CC(=O)Nc3ccc(F)cc32)c(C)c1Cl
InChIInChI=1S/C17H18ClFN4O2/c1-9-16(18)10(2)23(22-9)6-5-20-17(25)13-8-15(24)21-14-4-3-11(19)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,20,25)(H,21,24)/t13-/m1/s1
InChIKeyVAKIGALIZWAWCC-CYBMUJFWSA-N
XLogP2.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97157046) is (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is Cc1nn(CCNC(=O)[C@@H]2CC(=O)Nc3ccc(F)cc32)c(C)c1Cl.
What is the InChIKey of (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is VAKIGALIZWAWCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-9-16(18)10(2)23(22-9)6-5-20-17(25)13-8-15(24)21-14-4-3-11(19)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,20,25)(H,21,24)/t13-/m1/s1.
What are the key properties of (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 364.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97157046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).