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

C35H42F3N9O4 — CID 137352436

IUPAC[4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C35H42F3N9O4/c1-4-20-15-21(16-22-19-39-32(44-31(20)22)40-23-5-7-24(8-6-23)42-34(49)50)28-18-30(45-47(28)3)43-33(48)41-25-9-10-29(27(17-25)35(36,37)38)51-26-11-13-46(2)14-12-26/h9-10,15-19,23-24,26,42H,4-8,11-14H2,1-3H3,(H,49,50)(H,39,40,44)(H2,41,43,45,48)
InChIKeyLZJGZLGNNIWJDM-UHFFFAOYSA-N
MW709.77 g/mol
LogP6.72
Rot. Bonds9

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

[4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 137352436) has the molecular formula C35H42F3N9O4 and a molecular weight of 709.77 g/mol. Its IUPAC name is [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID137352436
Molecular FormulaC35H42F3N9O4
Molecular Weight709.77 g/mol
Exact Mass709.33
IUPAC Name[4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C35H42F3N9O4/c1-4-20-15-21(16-22-19-39-32(44-31(20)22)40-23-5-7-24(8-6-23)42-34(49)50)28-18-30(45-47(28)3)43-33(48)41-25-9-10-29(27(17-25)35(36,37)38)51-26-11-13-46(2)14-12-26/h9-10,15-19,23-24,26,42H,4-8,11-14H2,1-3H3,(H,49,50)(H,39,40,44)(H2,41,43,45,48)
InChIKeyLZJGZLGNNIWJDM-UHFFFAOYSA-N
XLogP6.72
TPSA158.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid (CID 137352436) is [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid is CCc1cc(-c2cc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12.
What is the InChIKey of [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is LZJGZLGNNIWJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N9O4/c1-4-20-15-21(16-22-19-39-32(44-31(20)22)40-23-5-7-24(8-6-23)42-34(49)50)28-18-30(45-47(28)3)43-33(48)41-25-9-10-29(27(17-25)35(36,37)38)51-26-11-13-46(2)14-12-26/h9-10,15-19,23-24,26,42H,4-8,11-14H2,1-3H3,(H,49,50)(H,39,40,44)(H2,41,43,45,48).
What are the key properties of [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 709.77 g/mol, XLogP of 6.72, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 137352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).