tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate

C37H49F4N7O5S — CID 138551594

IUPACtert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H49F4N7O5S/c1-36(2,3)53-35(50)46(4)25-8-10-47(11-9-25)31-20-29(38)26(24-21-43-34(44-22-24)48-12-14-51-15-13-48)18-30(31)45-33(49)27-23-42-32(19-28(27)37(39,40)41)52-16-17-54(5,6)7/h18-23,25H,8-17H2,1-7H3,(H,45,49)
InChIKeyDSQCWJNYJUGALC-UHFFFAOYSA-N
MW779.90 g/mol
LogP6.69
Rot. Bonds10

About tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 138551594) has the molecular formula C37H49F4N7O5S and a molecular weight of 779.90 g/mol. Its IUPAC name is tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID138551594
Molecular FormulaC37H49F4N7O5S
Molecular Weight779.90 g/mol
Exact Mass779.35
IUPAC Nametert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H49F4N7O5S/c1-36(2,3)53-35(50)46(4)25-8-10-47(11-9-25)31-20-29(38)26(24-21-43-34(44-22-24)48-12-14-51-15-13-48)18-30(31)45-33(49)27-23-42-32(19-28(27)37(39,40)41)52-16-17-54(5,6)7/h18-23,25H,8-17H2,1-7H3,(H,45,49)
InChIKeyDSQCWJNYJUGALC-UHFFFAOYSA-N
XLogP6.69
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate (CID 138551594) is tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is DSQCWJNYJUGALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F4N7O5S/c1-36(2,3)53-35(50)46(4)25-8-10-47(11-9-25)31-20-29(38)26(24-21-43-34(44-22-24)48-12-14-51-15-13-48)18-30(31)45-33(49)27-23-42-32(19-28(27)37(39,40)41)52-16-17-54(5,6)7/h18-23,25H,8-17H2,1-7H3,(H,45,49).
What are the key properties of tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 779.90 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 138551594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).