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

C27H27F3N8O7 — CID 138696256

IUPAC5-[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
SMILESCN1C=C(n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)C=CC1C(=O)O
InChIInChI=1S/C27H27F3N8O7/c1-26(2,3)45-25(43)37(13-27(28,29)30)19-9-14(7-8-32-19)23-34-17(12-44-23)22(40)33-16-11-38(35-20(16)21(31)39)15-5-6-18(24(41)42)36(4)10-15/h5-12,18H,13H2,1-4H3,(H2,31,39)(H,33,40)(H,41,42)
InChIKeySSYHZDMGJHNARX-UHFFFAOYSA-N
MW632.56 g/mol
LogP3.34
Rot. Bonds8

About 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

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 (PubChem CID 138696256) has the molecular formula C27H27F3N8O7 and a molecular weight of 632.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138696256
Molecular FormulaC27H27F3N8O7
Molecular Weight632.56 g/mol
Exact Mass632.20
IUPAC Name5-[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
SMILESCN1C=C(n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)C=CC1C(=O)O
InChIInChI=1S/C27H27F3N8O7/c1-26(2,3)45-25(43)37(13-27(28,29)30)19-9-14(7-8-32-19)23-34-17(12-44-23)22(40)33-16-11-38(35-20(16)21(31)39)15-5-6-18(24(41)42)36(4)10-15/h5-12,18H,13H2,1-4H3,(H2,31,39)(H,33,40)(H,41,42)
InChIKeySSYHZDMGJHNARX-UHFFFAOYSA-N
XLogP3.34
TPSA199.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 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
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
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
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
tert-butyl N-[4-[4-(ethylcarbamoyl)-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 142616322
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
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-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 159500921
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
tert-butyl N-[4-[4-[[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate;N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 161187879
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-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 155251023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C=C(n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)C=CC1C(=O)O.
What is the InChIKey of 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?
The InChIKey is SSYHZDMGJHNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O7/c1-26(2,3)45-25(43)37(13-27(28,29)30)19-9-14(7-8-32-19)23-34-17(12-44-23)22(40)33-16-11-38(35-20(16)21(31)39)15-5-6-18(24(41)42)36(4)10-15/h5-12,18H,13H2,1-4H3,(H2,31,39)(H,33,40)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 632.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138696256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).