4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid

C34H37F3N6O8 — CID 155251196

IUPAC4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3CCCO[C@H]3CCCCO3)co2)ccn1
InChIInChI=1S/C34H37F3N6O8/c1-33(2,3)51-32(47)42(20-34(35,36)37)27-17-22(13-14-38-27)30-40-26(19-50-30)29(44)39-25-18-43(23-11-9-21(10-12-23)31(45)46)41-24(25)7-6-16-49-28-8-4-5-15-48-28/h9-14,17-19,28H,4-8,15-16,20H2,1-3H3,(H,39,44)(H,45,46)/t28-/m0/s1
InChIKeyGZNONSHXPGGQSL-NDEPHWFRSA-N
MW714.70 g/mol
LogP6.65
Rot. Bonds12

About 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid

4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid (PubChem CID 155251196) has the molecular formula C34H37F3N6O8 and a molecular weight of 714.70 g/mol. Its IUPAC name is 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid
PubChem CID155251196
Molecular FormulaC34H37F3N6O8
Molecular Weight714.70 g/mol
Exact Mass714.26
IUPAC Name4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3CCCO[C@H]3CCCCO3)co2)ccn1
InChIInChI=1S/C34H37F3N6O8/c1-33(2,3)51-32(47)42(20-34(35,36)37)27-17-22(13-14-38-27)30-40-26(19-50-30)29(44)39-25-18-43(23-11-9-21(10-12-23)31(45)46)41-24(25)7-6-16-49-28-8-4-5-15-48-28/h9-14,17-19,28H,4-8,15-16,20H2,1-3H3,(H,39,44)(H,45,46)/t28-/m0/s1
InChIKeyGZNONSHXPGGQSL-NDEPHWFRSA-N
XLogP6.65
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.70
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid (CID 155251196) is 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3CCCO[C@H]3CCCCO3)co2)ccn1.
What is the InChIKey of 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid?
The InChIKey is GZNONSHXPGGQSL-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37F3N6O8/c1-33(2,3)51-32(47)42(20-34(35,36)37)27-17-22(13-14-38-27)30-40-26(19-50-30)29(44)39-25-18-43(23-11-9-21(10-12-23)31(45)46)41-24(25)7-6-16-49-28-8-4-5-15-48-28/h9-14,17-19,28H,4-8,15-16,20H2,1-3H3,(H,39,44)(H,45,46)/t28-/m0/s1.
What are the key properties of 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid?
4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid has a molecular weight of 714.70 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-[3-[(2S)-oxan-2-yl]oxypropyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).