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

C46H43F6N7O8S — CID 155546422

IUPAC2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-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(CCc2ccccc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H41N7O4S.2C2HF3O2/c1-48-28-34(45-39(50)32-16-13-30(14-17-32)11-12-31-25-33-9-5-6-10-35(33)44-27-31)26-36(48)40(51)47-42-46-38(37(54-42)18-15-29-7-3-2-4-8-29)41(52)43-19-20-49-21-23-53-24-22-49;2*3-2(4,5)1(6)7/h2-14,16-17,25-28H,15,18-24H2,1H3,(H,43,52)(H,45,50)(H,46,47,51);2*(H,6,7)/b12-11+;;
InChIKeyCTHGUORLVLZGDF-YHPRVSEPSA-N
MW967.95 g/mol
LogP7.82
Rot. Bonds13

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

2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155546422) has the molecular formula C46H43F6N7O8S and a molecular weight of 967.95 g/mol. Its IUPAC name is 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155546422
Molecular FormulaC46H43F6N7O8S
Molecular Weight967.95 g/mol
Exact Mass967.28
IUPAC Name2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-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(CCc2ccccc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H41N7O4S.2C2HF3O2/c1-48-28-34(45-39(50)32-16-13-30(14-17-32)11-12-31-25-33-9-5-6-10-35(33)44-27-31)26-36(48)40(51)47-42-46-38(37(54-42)18-15-29-7-3-2-4-8-29)41(52)43-19-20-49-21-23-53-24-22-49;2*3-2(4,5)1(6)7/h2-14,16-17,25-28H,15,18-24H2,1H3,(H,43,52)(H,45,50)(H,46,47,51);2*(H,6,7)/b12-11+;;
InChIKeyCTHGUORLVLZGDF-YHPRVSEPSA-N
XLogP7.82
TPSA205.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.95
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-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 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155546422) is 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-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(CCc2ccccc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CTHGUORLVLZGDF-YHPRVSEPSA-N. The full InChI is InChI=1S/C42H41N7O4S.2C2HF3O2/c1-48-28-34(45-39(50)32-16-13-30(14-17-32)11-12-31-25-33-9-5-6-10-35(33)44-27-31)26-36(48)40(51)47-42-46-38(37(54-42)18-15-29-7-3-2-4-8-29)41(52)43-19-20-49-21-23-53-24-22-49;2*3-2(4,5)1(6)7/h2-14,16-17,25-28H,15,18-24H2,1H3,(H,43,52)(H,45,50)(H,46,47,51);2*(H,6,7)/b12-11+;;.
What are the key properties of 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 967.95 g/mol, XLogP of 7.82, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155546422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).