3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide

C26H32F2N8O4S3 — CID 176620739

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (PubChem CID 176620739) has the molecular formula C26H32F2N8O4S3 and a molecular weight of 654.79 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
• PubChem CID: 176620739
• Molecular Formula: C26H32F2N8O4S3
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.17
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(NS(=O)(=O)c2cc(C3=C(CN(C)C)CN(S(=O)(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
• InChI: InChI=1S/C26H32F2N8O4S3/c1-15(2)43(39,40)36-10-7-18(16(14-36)13-34(4)5)19-11-17(42(37,38)33-26(29-3)8-9-26)12-20-21(32-35(6)22(19)20)24-30-31-25(41-24)23(27)28/h11-12,15,23,33H,7-10,13-14H2,1-2,4-6H3
• InChIKey: QDYWLDFWXDJSNF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (CID 176620739) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(C3=C(CN(C)C)CN(S(=O)(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.

What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?

The InChIKey is QDYWLDFWXDJSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O4S3/c1-15(2)43(39,40)36-10-7-18(16(14-36)13-34(4)5)19-11-17(42(37,38)33-26(29-3)8-9-26)12-20-21(32-35(6)22(19)20)24-30-31-25(41-24)23(27)28/h11-12,15,23,33H,7-10,13-14H2,1-2,4-6H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide has a molecular weight of 654.79 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[5-[(dimethylamino)methyl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 176620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).