N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

C19H19FN6O4 — CID 171803538

IUPACN-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3[N+](=O)[O-])cc2F)n1
InChIInChI=1S/C19H19FN6O4/c1-19(2,3)18-24-17(30-25-18)16(27)23-9-11-5-4-10(8-13(11)20)12-6-7-22-15(21)14(12)26(28)29/h4-8H,9H2,1-3H3,(H2,21,22)(H,23,27)
InChIKeyNPMDDUSHCSUSSB-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.99
Rot. Bonds5

About N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803538) has the molecular formula C19H19FN6O4 and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803538
Molecular FormulaC19H19FN6O4
Molecular Weight414.40 g/mol
Exact Mass414.15
IUPAC NameN-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3[N+](=O)[O-])cc2F)n1
InChIInChI=1S/C19H19FN6O4/c1-19(2,3)18-24-17(30-25-18)16(27)23-9-11-5-4-10(8-13(11)20)12-6-7-22-15(21)14(12)26(28)29/h4-8H,9H2,1-3H3,(H2,21,22)(H,23,27)
InChIKeyNPMDDUSHCSUSSB-UHFFFAOYSA-N
XLogP2.99
TPSA150.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249798
3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249945
3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
CID 135205252
3-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249896
3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121250004
3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803564
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
CID 121250000
3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803837
3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803507
3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane
CID 171803615
N-[[4-[2-(2-aminophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-chlorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 171803442
3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 167065609

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (CID 171803538) is N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3[N+](=O)[O-])cc2F)n1.
What is the InChIKey of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NPMDDUSHCSUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4/c1-19(2,3)18-24-17(30-25-18)16(27)23-9-11-5-4-10(8-13(11)20)12-6-7-22-15(21)14(12)26(28)29/h4-8H,9H2,1-3H3,(H2,21,22)(H,23,27).
What are the key properties of N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?
N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).