1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide

C21H21F4N5O3 — CID 66680057

IUPAC1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide
SMILESCC(C)C(O)c1nn(-c2ccc(F)cn2)cc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C21H21F4N5O3/c1-11(2)19(31)18-15(10-29(28-18)17-7-5-14(22)8-26-17)20(32)27-12(3)13-4-6-16(21(23,24)25)30(33)9-13/h4-12,19,31H,1-3H3,(H,27,32)/t12-,19?/m1/s1
InChIKeyMXMPACRBYVZRKZ-ISGGMURCSA-N
MW467.42 g/mol
LogP3.24
Rot. Bonds6

About 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide

1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide (PubChem CID 66680057) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide
PubChem CID66680057
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide
SMILESCC(C)C(O)c1nn(-c2ccc(F)cn2)cc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C21H21F4N5O3/c1-11(2)19(31)18-15(10-29(28-18)17-7-5-14(22)8-26-17)20(32)27-12(3)13-4-6-16(21(23,24)25)30(33)9-13/h4-12,19,31H,1-3H3,(H,27,32)/t12-,19?/m1/s1
InChIKeyMXMPACRBYVZRKZ-ISGGMURCSA-N
XLogP3.24
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide (CID 66680057) is 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide is CC(C)C(O)c1nn(-c2ccc(F)cn2)cc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)[n+]([O-])c1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide?
The InChIKey is MXMPACRBYVZRKZ-ISGGMURCSA-N. The full InChI is InChI=1S/C21H21F4N5O3/c1-11(2)19(31)18-15(10-29(28-18)17-7-5-14(22)8-26-17)20(32)27-12(3)13-4-6-16(21(23,24)25)30(33)9-13/h4-12,19,31H,1-3H3,(H,27,32)/t12-,19?/m1/s1.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide?
1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 66680057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).