3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid

C37H33F4N4O4- — CID 159051555

IUPAC3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid
SMILESCC(N(C)C(=O)c1ncc(C#Cc2ccccc2)cc1F)C(F)(F)F.C[N-]C1(C)COC1.O=C(O)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H14F4N2O.C14H9NO2.C5H10NO/c1-12(18(20,21)22)24(2)17(25)16-15(19)10-14(11-23-16)9-8-13-6-4-3-5-7-13;16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11;1-5(6-2)3-7-4-5/h3-7,10-12H,1-2H3;1-5,8-10H,(H,16,17);3-4H2,1-2H3/q;;-1
InChIKeyJXIDZCBHCNWSEV-UHFFFAOYSA-N
MW673.69 g/mol
LogP6.60
Rot. Bonds4

About 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid

3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid (PubChem CID 159051555) has the molecular formula C37H33F4N4O4- and a molecular weight of 673.69 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid
PubChem CID159051555
Molecular FormulaC37H33F4N4O4-
Molecular Weight673.69 g/mol
Exact Mass673.24
IUPAC Name3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid
SMILESCC(N(C)C(=O)c1ncc(C#Cc2ccccc2)cc1F)C(F)(F)F.C[N-]C1(C)COC1.O=C(O)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H14F4N2O.C14H9NO2.C5H10NO/c1-12(18(20,21)22)24(2)17(25)16-15(19)10-14(11-23-16)9-8-13-6-4-3-5-7-13;16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11;1-5(6-2)3-7-4-5/h3-7,10-12H,1-2H3;1-5,8-10H,(H,16,17);3-4H2,1-2H3/q;;-1
InChIKeyJXIDZCBHCNWSEV-UHFFFAOYSA-N
XLogP6.60
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid (CID 159051555) is 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid is CC(N(C)C(=O)c1ncc(C#Cc2ccccc2)cc1F)C(F)(F)F.C[N-]C1(C)COC1.O=C(O)c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The InChIKey is JXIDZCBHCNWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O.C14H9NO2.C5H10NO/c1-12(18(20,21)22)24(2)17(25)16-15(19)10-14(11-23-16)9-8-13-6-4-3-5-7-13;16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11;1-5(6-2)3-7-4-5/h3-7,10-12H,1-2H3;1-5,8-10H,(H,16,17);3-4H2,1-2H3/q;;-1.
What are the key properties of 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid?
3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid has a molecular weight of 673.69 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-(2-phenylethynyl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-2-carboxamide;methyl-(3-methyloxetan-3-yl)azanide;5-(2-phenylethynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159051555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).