tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C28H28F3N7O6 — CID 155251000

IUPACtert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCNC(=O)c1[nH]nc(-c2ccc(CO)cc2)c1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C28H28F3N7O6/c1-27(2,3)44-26(42)38(14-28(29,30)31)19-11-17(9-10-33-19)25-34-18(13-43-25)23(40)35-21-20(36-37-22(21)24(41)32-4)16-7-5-15(12-39)6-8-16/h5-11,13,39H,12,14H2,1-4H3,(H,32,41)(H,35,40)(H,36,37)
InChIKeyOHNRPUVBGHMHOG-UHFFFAOYSA-N
MW615.57 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 155251000) has the molecular formula C28H28F3N7O6 and a molecular weight of 615.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID155251000
Molecular FormulaC28H28F3N7O6
Molecular Weight615.57 g/mol
Exact Mass615.21
IUPAC Nametert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCNC(=O)c1[nH]nc(-c2ccc(CO)cc2)c1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C28H28F3N7O6/c1-27(2,3)44-26(42)38(14-28(29,30)31)19-11-17(9-10-33-19)25-34-18(13-43-25)23(40)35-21-20(36-37-22(21)24(41)32-4)16-7-5-15(12-39)6-8-16/h5-11,13,39H,12,14H2,1-4H3,(H,32,41)(H,35,40)(H,36,37)
InChIKeyOHNRPUVBGHMHOG-UHFFFAOYSA-N
XLogP4.53
TPSA175.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.57
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 155251000) is tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CNC(=O)c1[nH]nc(-c2ccc(CO)cc2)c1NC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is OHNRPUVBGHMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O6/c1-27(2,3)44-26(42)38(14-28(29,30)31)19-11-17(9-10-33-19)25-34-18(13-43-25)23(40)35-21-20(36-37-22(21)24(41)32-4)16-7-5-15(12-39)6-8-16/h5-11,13,39H,12,14H2,1-4H3,(H,32,41)(H,35,40)(H,36,37).
What are the key properties of tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 615.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[3-[4-(hydroxymethyl)phenyl]-5-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 155251000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).