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

C34H40F3N7O3 — CID 139436686

IUPACtert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H40F3N7O3/c1-6-21-16-22(27-18-28(43-44(27)5)41-29(45)15-20-8-7-9-24(14-20)34(35,36)37)17-23-19-38-31(42-30(21)23)39-25-10-12-26(13-11-25)40-32(46)47-33(2,3)4/h7-9,14,16-19,25-26H,6,10-13,15H2,1-5H3,(H,40,46)(H,38,39,42)(H,41,43,45)
InChIKeyZCPNLMCQKKRKPM-UHFFFAOYSA-N
MW651.73 g/mol
LogP7.04
Rot. Bonds8

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

tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 139436686) has the molecular formula C34H40F3N7O3 and a molecular weight of 651.73 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID139436686
Molecular FormulaC34H40F3N7O3
Molecular Weight651.73 g/mol
Exact Mass651.31
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H40F3N7O3/c1-6-21-16-22(27-18-28(43-44(27)5)41-29(45)15-20-8-7-9-24(14-20)34(35,36)37)17-23-19-38-31(42-30(21)23)39-25-10-12-26(13-11-25)40-32(46)47-33(2,3)4/h7-9,14,16-19,25-26H,6,10-13,15H2,1-5H3,(H,40,46)(H,38,39,42)(H,41,43,45)
InChIKeyZCPNLMCQKKRKPM-UHFFFAOYSA-N
XLogP7.04
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 139436686) is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is ZCPNLMCQKKRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O3/c1-6-21-16-22(27-18-28(43-44(27)5)41-29(45)15-20-8-7-9-24(14-20)34(35,36)37)17-23-19-38-31(42-30(21)23)39-25-10-12-26(13-11-25)40-32(46)47-33(2,3)4/h7-9,14,16-19,25-26H,6,10-13,15H2,1-5H3,(H,40,46)(H,38,39,42)(H,41,43,45).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 651.73 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 139436686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).