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

C37H46F3N7O4 — CID 139436685

IUPACtert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C37H46F3N7O4/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48)
InChIKeyGXSFTJLHVJFFEX-UHFFFAOYSA-N
MW709.81 g/mol
LogP7.40
Rot. Bonds11

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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)carbamate (PubChem CID 139436685) has the molecular formula C37H46F3N7O4 and a molecular weight of 709.81 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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)carbamate
PubChem CID139436685
Molecular FormulaC37H46F3N7O4
Molecular Weight709.81 g/mol
Exact Mass709.36
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]-N-(2-methoxyethyl)carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C37H46F3N7O4/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48)
InChIKeyGXSFTJLHVJFFEX-UHFFFAOYSA-N
XLogP7.40
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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US20240174647, Example 58
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N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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N-(4-Methyl-3-{2-methyl-4-[6-(2-morpholin-4-yl-ethylamino)-pyrimidin-4-yl]-2H-pyrazol-3-ylamino}-phenyl)-3-trifluoromethyl-benzamide
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3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 59173470
3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 59173471
N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide
CID 67517767

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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)carbamate (CID 139436685) 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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)carbamate is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=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]-N-(2-methoxyethyl)carbamate?
The InChIKey is GXSFTJLHVJFFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O4/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48).
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]-N-(2-methoxyethyl)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]-N-(2-methoxyethyl)carbamate has a molecular weight of 709.81 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 139436685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).