[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid

C33H38F3N7O4 — CID 137352161

IUPAC[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)O)CC3)nc12
InChIInChI=1S/C33H38F3N7O4/c1-4-21-16-22(27-18-28(41-42(27)2)39-29(44)15-20-6-5-7-24(14-20)33(34,35)36)17-23-19-37-31(40-30(21)23)38-25-8-10-26(11-9-25)43(32(45)46)12-13-47-3/h5-7,14,16-19,25-26H,4,8-13,15H2,1-3H3,(H,45,46)(H,37,38,40)(H,39,41,44)
InChIKeyJQCCJJLBOVFCFS-UHFFFAOYSA-N
MW653.71 g/mol
LogP6.14
Rot. Bonds11

About [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid

[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid (PubChem CID 137352161) has the molecular formula C33H38F3N7O4 and a molecular weight of 653.71 g/mol. Its IUPAC name is [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid
PubChem CID137352161
Molecular FormulaC33H38F3N7O4
Molecular Weight653.71 g/mol
Exact Mass653.29
IUPAC Name[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)O)CC3)nc12
InChIInChI=1S/C33H38F3N7O4/c1-4-21-16-22(27-18-28(41-42(27)2)39-29(44)15-20-6-5-7-24(14-20)33(34,35)36)17-23-19-37-31(40-30(21)23)38-25-8-10-26(11-9-25)43(32(45)46)12-13-47-3/h5-7,14,16-19,25-26H,4,8-13,15H2,1-3H3,(H,45,46)(H,37,38,40)(H,39,41,44)
InChIKeyJQCCJJLBOVFCFS-UHFFFAOYSA-N
XLogP6.14
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The IUPAC name of [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid (CID 137352161) is [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)O)CC3)nc12.
What is the InChIKey of [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The InChIKey is JQCCJJLBOVFCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O4/c1-4-21-16-22(27-18-28(41-42(27)2)39-29(44)15-20-6-5-7-24(14-20)33(34,35)36)17-23-19-37-31(40-30(21)23)38-25-8-10-26(11-9-25)43(32(45)46)12-13-47-3/h5-7,14,16-19,25-26H,4,8-13,15H2,1-3H3,(H,45,46)(H,37,38,40)(H,39,41,44).
What are the key properties of [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid?
[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 653.71 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 137352161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).