N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide

C20H12F5N4O4+ — CID 123427777

IUPACN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2c[nH+]1
InChIInChI=1S/C20H11F5N4O4/c21-10-2-1-5-26-17(10)16(9-3-4-14(11(22)6-9)33-20(23,24)25)29-18(30)13-7-12-15(8-27-13)32-19(31)28-12/h1-8,16H,(H,28,31)(H,29,30)/p+1
InChIKeyHTDURSLFCORSAD-UHFFFAOYSA-O
MW467.33 g/mol
LogP3.03
Rot. Bonds5

About N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide

N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide (PubChem CID 123427777) has the molecular formula C20H12F5N4O4+ and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide
PubChem CID123427777
Molecular FormulaC20H12F5N4O4+
Molecular Weight467.33 g/mol
Exact Mass467.08
IUPAC NameN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2c[nH+]1
InChIInChI=1S/C20H11F5N4O4/c21-10-2-1-5-26-17(10)16(9-3-4-14(11(22)6-9)33-20(23,24)25)29-18(30)13-7-12-15(8-27-13)32-19(31)28-12/h1-8,16H,(H,28,31)(H,29,30)/p+1
InChIKeyHTDURSLFCORSAD-UHFFFAOYSA-O
XLogP3.03
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide with MolForge

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Related Compounds

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937625
(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-methoxy-3-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60141654
US10428063, Example 43
CID 122442102
US10428063, Example 41
CID 122442120
US10428063, Example 42
CID 122442123
tert-butyl N-[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]piperidin-4-yl]carbamate
CID 124222784
(3S)-3-(2-fluorophenyl)-3-[(5-methoxy-6-pyridin-4-ylpyridine-2-carbonyl)amino]propanoic acid
CID 102594246
(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 102594248
Tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate
CID 126638129
N-[1-(3-fluoro-4-pyridin-3-yloxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 72126636
pyridin-3-yl 4-(6-fluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 58417800
pyridin-3-yl 4-(5-fluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 58417804

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide (CID 123427777) is N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide is O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2c[nH+]1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide?
The InChIKey is HTDURSLFCORSAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11F5N4O4/c21-10-2-1-5-26-17(10)16(9-3-4-14(11(22)6-9)33-20(23,24)25)29-18(30)13-7-12-15(8-27-13)32-19(31)28-12/h1-8,16H,(H,28,31)(H,29,30)/p+1.
What are the key properties of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide?
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide has a molecular weight of 467.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-1H-[1,3]oxazolo[5,4-c]pyridin-5-ium-6-carboxamide is sourced from PubChem (CID 123427777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).