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

C19H21FN6O2 — CID 121249798

IUPAC3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)n1
InChIInChI=1S/C19H21FN6O2/c1-19(2,3)18-25-17(28-26-18)16(27)24-9-11-5-4-10(8-13(11)20)12-6-7-23-15(22)14(12)21/h4-8H,9,21H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyIGTKOAXVRMMJRC-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.66
Rot. Bonds4

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

3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 121249798) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID121249798
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)n1
InChIInChI=1S/C19H21FN6O2/c1-19(2,3)18-25-17(28-26-18)16(27)24-9-11-5-4-10(8-13(11)20)12-6-7-23-15(22)14(12)21/h4-8H,9,21H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyIGTKOAXVRMMJRC-UHFFFAOYSA-N
XLogP2.66
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 171803538
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
CID 121250000
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-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803564
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-[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 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 121249798) is 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IGTKOAXVRMMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-19(2,3)18-25-17(28-26-18)16(27)24-9-11-5-4-10(8-13(11)20)12-6-7-23-15(22)14(12)21/h4-8H,9,21H2,1-3H3,(H2,22,23)(H,24,27).
What are the key properties of 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 121249798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).