ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate

C26H29F2N7O6S3 — CID 175680988

About ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 175680988) has the molecular formula C26H29F2N7O6S3 and a molecular weight of 669.76 g/mol. Its IUPAC name is ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 175680988
• Molecular Formula: C26H29F2N7O6S3
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.13
• IUPAC Name: ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CCN(S(=O)(=O)C(C)C)C1
• InChI: InChI=1S/C26H29F2N7O6S3/c1-5-41-25(36)19-12-35(44(39,40)14(2)3)9-6-16(19)17-10-15(43(37,38)33-26(13-29)7-8-26)11-18-20(32-34(4)21(17)18)23-30-31-24(42-23)22(27)28/h10-11,14,22,33H,5-9,12H2,1-4H3
• InChIKey: WUEXFSAYFJBBNB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 177.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 175680988) is ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CCN(S(=O)(=O)C(C)C)C1.

What is the InChIKey of ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is WUEXFSAYFJBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O6S3/c1-5-41-25(36)19-12-35(44(39,40)14(2)3)9-6-16(19)17-10-15(43(37,38)33-26(13-29)7-8-26)11-18-20(32-34(4)21(17)18)23-30-31-24(42-23)22(27)28/h10-11,14,22,33H,5-9,12H2,1-4H3.

What are the key properties of ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?

ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 669.76 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 175680988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).