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

C32H34F3N7O8 — CID 138694137

IUPAC4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H34F3N7O8/c1-30(2,3)49-28(46)37-14-21-22(15-42(40-21)20-9-7-18(8-10-20)27(44)45)38-25(43)23-16-48-26(39-23)19-11-12-36-24(13-19)41(17-32(33,34)35)29(47)50-31(4,5)6/h7-13,15-16H,14,17H2,1-6H3,(H,37,46)(H,38,43)(H,44,45)
InChIKeyKCQBVGDVWXBWSI-UHFFFAOYSA-N
MW701.66 g/mol
LogP6.20
Rot. Bonds9

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

4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138694137) has the molecular formula C32H34F3N7O8 and a molecular weight of 701.66 g/mol. Its IUPAC name is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
PubChem CID138694137
Molecular FormulaC32H34F3N7O8
Molecular Weight701.66 g/mol
Exact Mass701.24
IUPAC Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H34F3N7O8/c1-30(2,3)49-28(46)37-14-21-22(15-42(40-21)20-9-7-18(8-10-20)27(44)45)38-25(43)23-16-48-26(39-23)19-11-12-36-24(13-19)41(17-32(33,34)35)29(47)50-31(4,5)6/h7-13,15-16H,14,17H2,1-6H3,(H,37,46)(H,38,43)(H,44,45)
InChIKeyKCQBVGDVWXBWSI-UHFFFAOYSA-N
XLogP6.20
TPSA191.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.66
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138694874
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
tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 159500921
tert-butyl N-[4-[4-(ethylcarbamoyl)-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 142616322
tert-butyl N-[4-[4-[[3-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 131735464
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(4-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694937
5-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-1-methyl-2H-pyridine-2-carboxylic acid
CID 138696256
4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138727856
tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 155251057
propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 138694601
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694870
2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid
CID 138695076

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138694137) is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)NCc1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The InChIKey is KCQBVGDVWXBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O8/c1-30(2,3)49-28(46)37-14-21-22(15-42(40-21)20-9-7-18(8-10-20)27(44)45)38-25(43)23-16-48-26(39-23)19-11-12-36-24(13-19)41(17-32(33,34)35)29(47)50-31(4,5)6/h7-13,15-16H,14,17H2,1-6H3,(H,37,46)(H,38,43)(H,44,45).
What are the key properties of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?
4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 701.66 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).