3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid

C20H20F3N5O6S3 — CID 67629607

IUPAC3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid
SMILESCn1nc(-c2ccc(S(=O)(=O)Nc3[nH]c4ccccc4c3CCC(N)=O)s2)cc1C(F)(F)F.O=S(O)O
InChIInChI=1S/C20H18F3N5O3S2.H2O3S/c1-28-16(20(21,22)23)10-14(26-28)15-7-9-18(32-15)33(30,31)27-19-12(6-8-17(24)29)11-4-2-3-5-13(11)25-19;1-4(2)3/h2-5,7,9-10,25,27H,6,8H2,1H3,(H2,24,29);(H2,1,2,3)
InChIKeyGQQHEPNXRHKFFQ-UHFFFAOYSA-N
MW579.60 g/mol
LogP3.55
Rot. Bonds7

About 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid

3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid (PubChem CID 67629607) has the molecular formula C20H20F3N5O6S3 and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid.

Molecular Properties

Compound Name3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid
PubChem CID67629607
Molecular FormulaC20H20F3N5O6S3
Molecular Weight579.60 g/mol
Exact Mass579.05
IUPAC Name3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid
SMILESCn1nc(-c2ccc(S(=O)(=O)Nc3[nH]c4ccccc4c3CCC(N)=O)s2)cc1C(F)(F)F.O=S(O)O
InChIInChI=1S/C20H18F3N5O3S2.H2O3S/c1-28-16(20(21,22)23)10-14(26-28)15-7-9-18(32-15)33(30,31)27-19-12(6-8-17(24)29)11-4-2-3-5-13(11)25-19;1-4(2)3/h2-5,7,9-10,25,27H,6,8H2,1H3,(H2,24,29);(H2,1,2,3)
InChIKeyGQQHEPNXRHKFFQ-UHFFFAOYSA-N
XLogP3.55
TPSA180.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid?
The IUPAC name of 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid (CID 67629607) is 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid.
What is the SMILES notation for 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid?
The canonical SMILES for 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid is Cn1nc(-c2ccc(S(=O)(=O)Nc3[nH]c4ccccc4c3CCC(N)=O)s2)cc1C(F)(F)F.O=S(O)O.
What is the InChIKey of 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid?
The InChIKey is GQQHEPNXRHKFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S2.H2O3S/c1-28-16(20(21,22)23)10-14(26-28)15-7-9-18(32-15)33(30,31)27-19-12(6-8-17(24)29)11-4-2-3-5-13(11)25-19;1-4(2)3/h2-5,7,9-10,25,27H,6,8H2,1H3,(H2,24,29);(H2,1,2,3).
What are the key properties of 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid?
3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid has a molecular weight of 579.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-1H-indol-3-yl]propanamide;sulfurous acid is sourced from PubChem (CID 67629607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).