5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C41H45F6N7O9S — CID 155553868

IUPAC5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C5CCCCC5)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N7O5S.2C2HF3O2/c1-43-24-29(40-34(45)27-11-13-28(39-23-27)12-8-25-9-14-30(48-2)15-10-25)22-31(43)35(46)42-37-41-32(33(50-37)26-6-4-3-5-7-26)36(47)38-16-17-44-18-20-49-21-19-44;2*3-2(4,5)1(6)7/h8-15,22-24,26H,3-7,16-21H2,1-2H3,(H,38,47)(H,40,45)(H,41,42,46);2*(H,6,7)/b12-8+;;
InChIKeyAUMWOUDEAVTFKQ-BPWZRWDXSA-N
MW925.91 g/mol
LogP6.94
Rot. Bonds12

About 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155553868) has the molecular formula C41H45F6N7O9S and a molecular weight of 925.91 g/mol. Its IUPAC name is 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-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-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155553868
Molecular FormulaC41H45F6N7O9S
Molecular Weight925.91 g/mol
Exact Mass925.29
IUPAC Name5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C5CCCCC5)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N7O5S.2C2HF3O2/c1-43-24-29(40-34(45)27-11-13-28(39-23-27)12-8-25-9-14-30(48-2)15-10-25)22-31(43)35(46)42-37-41-32(33(50-37)26-6-4-3-5-7-26)36(47)38-16-17-44-18-20-49-21-19-44;2*3-2(4,5)1(6)7/h8-15,22-24,26H,3-7,16-21H2,1-2H3,(H,38,47)(H,40,45)(H,41,42,46);2*(H,6,7)/b12-8+;;
InChIKeyAUMWOUDEAVTFKQ-BPWZRWDXSA-N
XLogP6.94
TPSA214.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.91
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-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-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-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-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155553868) is 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-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-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-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-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C5CCCCC5)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AUMWOUDEAVTFKQ-BPWZRWDXSA-N. The full InChI is InChI=1S/C37H43N7O5S.2C2HF3O2/c1-43-24-29(40-34(45)27-11-13-28(39-23-27)12-8-25-9-14-30(48-2)15-10-25)22-31(43)35(46)42-37-41-32(33(50-37)26-6-4-3-5-7-26)36(47)38-16-17-44-18-20-49-21-19-44;2*3-2(4,5)1(6)7/h8-15,22-24,26H,3-7,16-21H2,1-2H3,(H,38,47)(H,40,45)(H,41,42,46);2*(H,6,7)/b12-8+;;.
What are the key properties of 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 925.91 g/mol, XLogP of 6.94, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155553868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).