N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide

C18H14ClF5N4O — CID 59544185

IUPACN-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2nc(C(F)(F)C(F)(F)F)ccc2c1)c1cnn(C)c1Cl
InChIInChI=1S/C18H14ClF5N4O/c1-9(12-8-25-28(2)15(12)19)26-16(29)11-3-5-13-10(7-11)4-6-14(27-13)17(20,21)18(22,23)24/h3-9H,1-2H3,(H,26,29)/t9-/m0/s1
InChIKeyKPWNXPLNHLFPQF-VIFPVBQESA-N
MW432.78 g/mol
LogP4.77
Rot. Bonds4

About N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide

N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide (PubChem CID 59544185) has the molecular formula C18H14ClF5N4O and a molecular weight of 432.78 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
PubChem CID59544185
Molecular FormulaC18H14ClF5N4O
Molecular Weight432.78 g/mol
Exact Mass432.08
IUPAC NameN-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2nc(C(F)(F)C(F)(F)F)ccc2c1)c1cnn(C)c1Cl
InChIInChI=1S/C18H14ClF5N4O/c1-9(12-8-25-28(2)15(12)19)26-16(29)11-3-5-13-10(7-11)4-6-14(27-13)17(20,21)18(22,23)24/h3-9H,1-2H3,(H,26,29)/t9-/m0/s1
InChIKeyKPWNXPLNHLFPQF-VIFPVBQESA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide (CID 59544185) is N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide is C[C@H](NC(=O)c1ccc2nc(C(F)(F)C(F)(F)F)ccc2c1)c1cnn(C)c1Cl.
What is the InChIKey of N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide?
The InChIKey is KPWNXPLNHLFPQF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14ClF5N4O/c1-9(12-8-25-28(2)15(12)19)26-16(29)11-3-5-13-10(7-11)4-6-14(27-13)17(20,21)18(22,23)24/h3-9H,1-2H3,(H,26,29)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide?
N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide has a molecular weight of 432.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide is sourced from PubChem (CID 59544185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).