tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid

C43H41F3N20O11S3 — CID 159643810

IUPACtert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)Nc2cncc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)n2)cn1.Cn1cc(C(=O)Nc2cncc(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)cn1.O=C(O)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C23H24N10O4S.C18H14N10OS.C2HF3O2.H2O4S/c1-23(2,3)37-22(36)33-17-6-5-15(7-13(17)8-26-33)27-21(38)31-30-20(35)16-10-24-11-18(28-16)29-19(34)14-9-25-32(4)12-14;1-28-9-11(6-21-28)16(29)24-15-8-19-7-14(23-15)17-26-27-18(30-17)22-12-2-3-13-10(4-12)5-20-25-13;3-2(4,5)1(6)7;1-5(2,3)4/h5-12H,1-4H3,(H,30,35)(H2,27,31,38)(H,28,29,34);2-9H,1H3,(H,20,25)(H,22,27)(H,23,24,29);(H,6,7);(H2,1,2,3,4)
InChIKeyGDCDNWOMDCXEDU-UHFFFAOYSA-N
MW1167.12 g/mol
LogP4.81
Rot. Bonds9

About tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid

tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid (PubChem CID 159643810) has the molecular formula C43H41F3N20O11S3 and a molecular weight of 1167.12 g/mol. Its IUPAC name is tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid
PubChem CID159643810
Molecular FormulaC43H41F3N20O11S3
Molecular Weight1167.12 g/mol
Exact Mass1166.24
IUPAC Nametert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)Nc2cncc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)n2)cn1.Cn1cc(C(=O)Nc2cncc(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)cn1.O=C(O)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C23H24N10O4S.C18H14N10OS.C2HF3O2.H2O4S/c1-23(2,3)37-22(36)33-17-6-5-15(7-13(17)8-26-33)27-21(38)31-30-20(35)16-10-24-11-18(28-16)29-19(34)14-9-25-32(4)12-14;1-28-9-11(6-21-28)16(29)24-15-8-19-7-14(23-15)17-26-27-18(30-17)22-12-2-3-13-10(4-12)5-20-25-13;3-2(4,5)1(6)7;1-5(2,3)4/h5-12H,1-4H3,(H,30,35)(H2,27,31,38)(H,28,29,34);2-9H,1H3,(H,20,25)(H,22,27)(H,23,24,29);(H,6,7);(H2,1,2,3,4)
InChIKeyGDCDNWOMDCXEDU-UHFFFAOYSA-N
XLogP4.81
TPSA421.07 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.12
LogP ≤ 54.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyridin-4-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122507370
N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 122507408
N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyridin-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122507471
N-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyridin-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122507510
[[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-(1-methylpyrazole-4-carbonyl)amino] 2,2,2-trifluoroacetate
CID 140308633
[1H-imidazole-5-carbonyl-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate
CID 140308639
tert-butyl 5-[[5-[5-(methanesulfonamido)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 160165419
N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 161764131
Tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate
CID 122507444
5-[[5-[2-(1H-imidazole-5-carbonylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507603
5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507613
tert-butyl 5-[[5-[2-(1H-imidazole-5-carbonylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 122507639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid (CID 159643810) is tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)Nc2cncc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)n2)cn1.Cn1cc(C(=O)Nc2cncc(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)cn1.O=C(O)C(F)(F)F.O=S(=O)(O)O.
What is the InChIKey of tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid?
The InChIKey is GDCDNWOMDCXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10O4S.C18H14N10OS.C2HF3O2.H2O4S/c1-23(2,3)37-22(36)33-17-6-5-15(7-13(17)8-26-33)27-21(38)31-30-20(35)16-10-24-11-18(28-16)29-19(34)14-9-25-32(4)12-14;1-28-9-11(6-21-28)16(29)24-15-8-19-7-14(23-15)17-26-27-18(30-17)22-12-2-3-13-10(4-12)5-20-25-13;3-2(4,5)1(6)7;1-5(2,3)4/h5-12H,1-4H3,(H,30,35)(H2,27,31,38)(H,28,29,34);2-9H,1H3,(H,20,25)(H,22,27)(H,23,24,29);(H,6,7);(H2,1,2,3,4).
What are the key properties of tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid?
tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid has a molecular weight of 1167.12 g/mol, XLogP of 4.81, 9 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[[6-[(1-methylpyrazole-4-carbonyl)amino]pyrazine-2-carbonyl]amino]carbamothioylamino]indazole-1-carboxylate;N-[6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-4-carboxamide;sulfuric acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159643810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).