N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide

C25H30F2N8O3S2 — CID 170196365

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide (PubChem CID 170196365) has the molecular formula C25H30F2N8O3S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide
• PubChem CID: 170196365
• Molecular Formula: C25H30F2N8O3S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide
• SMILES: CCN(CC1CCN1C(=O)C(C)C)c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12
• InChI: InChI=1S/C25H30F2N8O3S2/c1-5-34(12-15-6-9-35(15)24(36)14(2)3)18-11-16(40(37,38)32-25(13-28)7-8-25)10-17-19(31-33(4)20(17)18)22-29-30-23(39-22)21(26)27/h10-11,14-15,21,32H,5-9,12H2,1-4H3
• InChIKey: NTNGHZICPIKFIX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide (CID 170196365) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide is CCN(CC1CCN1C(=O)C(C)C)c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide?

The InChIKey is NTNGHZICPIKFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O3S2/c1-5-34(12-15-6-9-35(15)24(36)14(2)3)18-11-16(40(37,38)32-25(13-28)7-8-25)10-17-19(31-33(4)20(17)18)22-29-30-23(39-22)21(26)27/h10-11,14-15,21,32H,5-9,12H2,1-4H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide has a molecular weight of 592.70 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 170196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).