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

C27H33F3N8O6S3 — CID 22848485

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

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid (PubChem CID 22848485) has the molecular formula C27H33F3N8O6S3 and a molecular weight of 718.81 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid.

Molecular Properties

• Compound Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid
• PubChem CID: 22848485
• Molecular Formula: C27H33F3N8O6S3
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.16
• IUPAC Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid
• SMILES: O=S(O)O.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)C1
• InChI: InChI=1S/C27H31F3N8O3S2.H2O3S/c1-37-23(27(28,29)30)12-20(35-37)22-8-9-24(42-22)43(40,41)36-21(11-17-14-33-19-7-3-2-6-18(17)19)25(39)34-13-16-5-4-10-38(15-16)26(31)32;1-4(2)3/h2-3,6-9,12,14,16,21,33,36H,4-5,10-11,13,15H2,1H3,(H3,31,32)(H,34,39);(H2,1,2,3)/t16?,21-;/m1./s1
• InChIKey: IUYIIXWFGUFEEC-QDCIUMTQSA-N
• XLogP: 2.94
• TPSA: 219.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid?

The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid (CID 22848485) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid.

What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid?

The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid is O=S(O)O.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)C1.

What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid?

The InChIKey is IUYIIXWFGUFEEC-QDCIUMTQSA-N. The full InChI is InChI=1S/C27H31F3N8O3S2.H2O3S/c1-37-23(27(28,29)30)12-20(35-37)22-8-9-24(42-22)43(40,41)36-21(11-17-14-33-19-7-3-2-6-18(17)19)25(39)34-13-16-5-4-10-38(15-16)26(31)32;1-4(2)3/h2-3,6-9,12,14,16,21,33,36H,4-5,10-11,13,15H2,1H3,(H3,31,32)(H,34,39);(H2,1,2,3)/t16?,21-;/m1./s1.

What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid?

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid has a molecular weight of 718.81 g/mol, XLogP of 2.94, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide;sulfurous acid is sourced from PubChem (CID 22848485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).