(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid

C22H20F3N5O4 — CID 174620576

IUPAC(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid
SMILES[H]/N=C(/C[C@H](C)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C22H20F3N5O4/c1-12(10-15(26)21(32)33)30(2)16-9-8-14(11-27-16)28-19(31)17-18(22(23,24)25)34-20(29-17)13-6-4-3-5-7-13/h3-9,11-12,26H,10H2,1-2H3,(H,28,31)(H,32,33)/b26-15-/t12-/m0/s1
InChIKeyMESCARYZLMBOEV-KTSHZYACSA-N
MW475.43 g/mol
LogP4.33
Rot. Bonds8

About (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid

(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid (PubChem CID 174620576) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid
PubChem CID174620576
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid
SMILES[H]/N=C(/C[C@H](C)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C22H20F3N5O4/c1-12(10-15(26)21(32)33)30(2)16-9-8-14(11-27-16)28-19(31)17-18(22(23,24)25)34-20(29-17)13-6-4-3-5-7-13/h3-9,11-12,26H,10H2,1-2H3,(H,28,31)(H,32,33)/b26-15-/t12-/m0/s1
InChIKeyMESCARYZLMBOEV-KTSHZYACSA-N
XLogP4.33
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]acetic acid
CID 59301334
N-[6-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301372
N-[6-(2-hydroxyethylamino)-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301302
2-phenyl-N-(3-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 57394997
ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162585409
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 162546274
N-[6-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301432
tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate
CID 174705402
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274

Frequently Asked Questions

What is the IUPAC name of (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid?
The IUPAC name of (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid (CID 174620576) is (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid?
The canonical SMILES for (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid is [H]/N=C(/C[C@H](C)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid?
The InChIKey is MESCARYZLMBOEV-KTSHZYACSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-12(10-15(26)21(32)33)30(2)16-9-8-14(11-27-16)28-19(31)17-18(22(23,24)25)34-20(29-17)13-6-4-3-5-7-13/h3-9,11-12,26H,10H2,1-2H3,(H,28,31)(H,32,33)/b26-15-/t12-/m0/s1.
What are the key properties of (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid?
(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid has a molecular weight of 475.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 174620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).