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

C26H29F2N7O4S2 — CID 171460952

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

9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460952) has the molecular formula C26H29F2N7O4S2 and a molecular weight of 605.69 g/mol. Its IUPAC name is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171460952
• Molecular Formula: C26H29F2N7O4S2
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.17
• IUPAC Name: 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: COC(C)C(=O)N1CCC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C26H29F2N7O4S2/c1-14(39-3)24(36)34-10-6-15(7-11-34)20-19-17-5-4-16(41(37,38)33-26(2)8-9-26)12-18(17)35(22(19)30-13-29-20)25-32-31-23(40-25)21(27)28/h4-5,12-15,21,33H,6-11H2,1-3H3
• InChIKey: ILDUCRINODGTQH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	3.93
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]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide?

The IUPAC name of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide (CID 171460952) is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide.

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

The canonical SMILES for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide is COC(C)C(=O)N1CCC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C)CC4)cc2n3-c2nnc(C(F)F)s2)CC1.

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

The InChIKey is ILDUCRINODGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O4S2/c1-14(39-3)24(36)34-10-6-15(7-11-34)20-19-17-5-4-16(41(37,38)33-26(2)8-9-26)12-18(17)35(22(19)30-13-29-20)25-32-31-23(40-25)21(27)28/h4-5,12-15,21,33H,6-11H2,1-3H3.

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

9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 605.69 g/mol, XLogP of 3.93, 8 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]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).