2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C37H40F3N9O7S — CID 155546418

IUPAC2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39N9O5S.C2HF3O2/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26;3-2(4,5)1(6)7/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47);(H,6,7)
InChIKeyGQTDIPFOQDWZMO-UHFFFAOYSA-N
MW811.84 g/mol
LogP4.94
Rot. Bonds11

About 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155546418) has the molecular formula C37H40F3N9O7S and a molecular weight of 811.84 g/mol. Its IUPAC name is 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155546418
Molecular FormulaC37H40F3N9O7S
Molecular Weight811.84 g/mol
Exact Mass811.27
IUPAC Name2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39N9O5S.C2HF3O2/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26;3-2(4,5)1(6)7/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47);(H,6,7)
InChIKeyGQTDIPFOQDWZMO-UHFFFAOYSA-N
XLogP4.94
TPSA201.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155546418) is 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GQTDIPFOQDWZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O5S.C2HF3O2/c1-21(2)30-29(34(48)36-9-10-44-11-13-49-14-12-44)40-35(50-30)41-33(47)28-17-25(20-43(28)4)39-32(46)27-16-24(19-42(27)3)38-31(45)26-15-22-7-5-6-8-23(22)18-37-26;3-2(4,5)1(6)7/h5-8,15-21H,9-14H2,1-4H3,(H,36,48)(H,38,45)(H,39,46)(H,40,41,47);(H,6,7).
What are the key properties of 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 811.84 g/mol, XLogP of 4.94, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155546418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).