tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate

C34H40F3N7O4 — CID 142488781

IUPACtert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C34H40F3N7O4/c1-7-21-16-22(17-23-19-38-31(40-30(21)23)41-32(46)48-33(2,3)4)26-18-28(42-44(26)6)39-29(45)15-20-8-9-27(25(14-20)34(35,36)37)47-24-10-12-43(5)13-11-24/h8-9,14,16-19,24H,7,10-13,15H2,1-6H3,(H,39,42,45)(H,38,40,41,46)
InChIKeyWCNCPFUILZONDI-UHFFFAOYSA-N
MW667.73 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate

tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate (PubChem CID 142488781) has the molecular formula C34H40F3N7O4 and a molecular weight of 667.73 g/mol. Its IUPAC name is tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
PubChem CID142488781
Molecular FormulaC34H40F3N7O4
Molecular Weight667.73 g/mol
Exact Mass667.31
IUPAC Nametert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C34H40F3N7O4/c1-7-21-16-22(17-23-19-38-31(40-30(21)23)41-32(46)48-33(2,3)4)26-18-28(42-44(26)6)39-29(45)15-20-8-9-27(25(14-20)34(35,36)37)47-24-10-12-43(5)13-11-24/h8-9,14,16-19,24H,7,10-13,15H2,1-6H3,(H,39,42,45)(H,38,40,41,46)
InChIKeyWCNCPFUILZONDI-UHFFFAOYSA-N
XLogP6.61
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate (CID 142488781) is tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate is CCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate?
The InChIKey is WCNCPFUILZONDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O4/c1-7-21-16-22(17-23-19-38-31(40-30(21)23)41-32(46)48-33(2,3)4)26-18-28(42-44(26)6)39-29(45)15-20-8-9-27(25(14-20)34(35,36)37)47-24-10-12-43(5)13-11-24/h8-9,14,16-19,24H,7,10-13,15H2,1-6H3,(H,39,42,45)(H,38,40,41,46).
What are the key properties of tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate?
tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate has a molecular weight of 667.73 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate is sourced from PubChem (CID 142488781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).