3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide

C31H34BrClF4N8O6 — CID 178139368

IUPAC3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)c1c(F)ccc(Br)c1CCCl
InChIInChI=1S/C31H34BrClF4N8O6/c1-28(2,15-44-22(10-23(43-44)30(35,36)37)17-12-38-27(39-13-17)29(3,4)48)42-25(46)21(9-16-11-40-45(14-16)31(49,50)51)41-26(47)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,48-51H,7-9,15H2,1-4H3,(H,41,47)(H,42,46)
InChIKeySWAAAUVAROKWNB-UHFFFAOYSA-N
MW806.01 g/mol
LogP2.95
Rot. Bonds13

About 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide

3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide (PubChem CID 178139368) has the molecular formula C31H34BrClF4N8O6 and a molecular weight of 806.01 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide
PubChem CID178139368
Molecular FormulaC31H34BrClF4N8O6
Molecular Weight806.01 g/mol
Exact Mass804.14
IUPAC Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)c1c(F)ccc(Br)c1CCCl
InChIInChI=1S/C31H34BrClF4N8O6/c1-28(2,15-44-22(10-23(43-44)30(35,36)37)17-12-38-27(39-13-17)29(3,4)48)42-25(46)21(9-16-11-40-45(14-16)31(49,50)51)41-26(47)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,48-51H,7-9,15H2,1-4H3,(H,41,47)(H,42,46)
InChIKeySWAAAUVAROKWNB-UHFFFAOYSA-N
XLogP2.95
TPSA200.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide?
The IUPAC name of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide (CID 178139368) is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide is CC(C)(Cn1nc(C(F)(F)F)cc1-c1cnc(C(C)(C)O)nc1)NC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)c1c(F)ccc(Br)c1CCCl.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide?
The InChIKey is SWAAAUVAROKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrClF4N8O6/c1-28(2,15-44-22(10-23(43-44)30(35,36)37)17-12-38-27(39-13-17)29(3,4)48)42-25(46)21(9-16-11-40-45(14-16)31(49,50)51)41-26(47)24-18(7-8-33)19(32)5-6-20(24)34/h5-6,10-14,21,48-51H,7-9,15H2,1-4H3,(H,41,47)(H,42,46).
What are the key properties of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide?
3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide has a molecular weight of 806.01 g/mol, XLogP of 2.95, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxo-3-[1-(trihydroxymethyl)pyrazol-4-yl]propan-2-yl]benzamide is sourced from PubChem (CID 178139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).