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

C27H24F3N7O7 — CID 138694874

IUPAC4-[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
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)co2)ccn1
InChIInChI=1S/C27H24F3N7O7/c1-26(2,3)44-25(42)36(13-27(28,29)30)19-10-15(8-9-32-19)23-34-18(12-43-23)22(39)33-17-11-37(35-20(17)21(31)38)16-6-4-14(5-7-16)24(40)41/h4-12H,13H2,1-3H3,(H2,31,38)(H,33,39)(H,40,41)
InChIKeyYGMCWKPOQNHLPK-UHFFFAOYSA-N
MW615.53 g/mol
LogP4.28
Rot. Bonds8

About 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

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 (PubChem CID 138694874) has the molecular formula C27H24F3N7O7 and a molecular weight of 615.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138694874
Molecular FormulaC27H24F3N7O7
Molecular Weight615.53 g/mol
Exact Mass615.17
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)co2)ccn1
InChIInChI=1S/C27H24F3N7O7/c1-26(2,3)44-25(42)36(13-27(28,29)30)19-10-15(8-9-32-19)23-34-18(12-43-23)22(39)33-17-11-37(35-20(17)21(31)38)16-6-4-14(5-7-16)24(40)41/h4-12H,13H2,1-3H3,(H2,31,38)(H,33,39)(H,40,41)
InChIKeyYGMCWKPOQNHLPK-UHFFFAOYSA-N
XLogP4.28
TPSA195.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate
CID 160976953
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
tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate
CID 156689944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)co2)ccn1.
What is the InChIKey of 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?
The InChIKey is YGMCWKPOQNHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O7/c1-26(2,3)44-25(42)36(13-27(28,29)30)19-10-15(8-9-32-19)23-34-18(12-43-23)22(39)33-17-11-37(35-20(17)21(31)38)16-6-4-14(5-7-16)24(40)41/h4-12H,13H2,1-3H3,(H2,31,38)(H,33,39)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 615.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138694874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).