9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

C27H30F2N8O4S2 — CID 171460882

About 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460882) has the molecular formula C27H30F2N8O4S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171460882
• Molecular Formula: C27H30F2N8O4S2
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.18
• IUPAC Name: 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: CC1(NS(=O)(=O)c2ccc3c4c(C5CCN(C(=O)N6CCOCC6)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
• InChI: InChI=1S/C27H30F2N8O4S2/c1-27(6-7-27)34-43(39,40)17-2-3-18-19(14-17)37(25-33-32-24(42-25)22(28)29)23-20(18)21(30-15-31-23)16-4-8-35(9-5-16)26(38)36-10-12-41-13-11-36/h2-3,14-16,22,34H,4-13H2,1H3
• InChIKey: NFWKYCFKUPOHRQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The IUPAC name of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 171460882) is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide.

What is the SMILES notation for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The canonical SMILES for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is CC1(NS(=O)(=O)c2ccc3c4c(C5CCN(C(=O)N6CCOCC6)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1.

What is the InChIKey of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The InChIKey is NFWKYCFKUPOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O4S2/c1-27(6-7-27)34-43(39,40)17-2-3-18-19(14-17)37(25-33-32-24(42-25)22(28)29)23-20(18)21(30-15-31-23)16-4-8-35(9-5-16)26(38)36-10-12-41-13-11-36/h2-3,14-16,22,34H,4-13H2,1H3.

What are the key properties of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 632.72 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).