5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C44H45F6N7O8S — CID 155544753

IUPAC5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1nc(C(=O)NCCN2CCOCC2)c(C2CCCCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H43N7O4S.2C2HF3O2/c1-46-26-32(43-37(48)30-15-13-27(14-16-30)11-12-28-23-31-9-5-6-10-33(31)42-25-28)24-34(46)38(49)45-40-44-35(36(52-40)29-7-3-2-4-8-29)39(50)41-17-18-47-19-21-51-22-20-47;2*3-2(4,5)1(6)7/h5-6,9-16,23-26,29H,2-4,7-8,17-22H2,1H3,(H,41,50)(H,43,48)(H,44,45,49);2*(H,6,7)/b12-11+;;
InChIKeyMYIFHQDVHXDBHL-YHPRVSEPSA-N
MW945.94 g/mol
LogP8.08
Rot. Bonds11

About 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155544753) has the molecular formula C44H45F6N7O8S and a molecular weight of 945.94 g/mol. Its IUPAC name is 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155544753
Molecular FormulaC44H45F6N7O8S
Molecular Weight945.94 g/mol
Exact Mass945.30
IUPAC Name5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1nc(C(=O)NCCN2CCOCC2)c(C2CCCCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H43N7O4S.2C2HF3O2/c1-46-26-32(43-37(48)30-15-13-27(14-16-30)11-12-28-23-31-9-5-6-10-33(31)42-25-28)24-34(46)38(49)45-40-44-35(36(52-40)29-7-3-2-4-8-29)39(50)41-17-18-47-19-21-51-22-20-47;2*3-2(4,5)1(6)7/h5-6,9-16,23-26,29H,2-4,7-8,17-22H2,1H3,(H,41,50)(H,43,48)(H,44,45,49);2*(H,6,7)/b12-11+;;
InChIKeyMYIFHQDVHXDBHL-YHPRVSEPSA-N
XLogP8.08
TPSA205.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.94
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155544753) is 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1nc(C(=O)NCCN2CCOCC2)c(C2CCCCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYIFHQDVHXDBHL-YHPRVSEPSA-N. The full InChI is InChI=1S/C40H43N7O4S.2C2HF3O2/c1-46-26-32(43-37(48)30-15-13-27(14-16-30)11-12-28-23-31-9-5-6-10-33(31)42-25-28)24-34(46)38(49)45-40-44-35(36(52-40)29-7-3-2-4-8-29)39(50)41-17-18-47-19-21-51-22-20-47;2*3-2(4,5)1(6)7/h5-6,9-16,23-26,29H,2-4,7-8,17-22H2,1H3,(H,41,50)(H,43,48)(H,44,45,49);2*(H,6,7)/b12-11+;;.
What are the key properties of 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 945.94 g/mol, XLogP of 8.08, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155544753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).