N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide

C23H20F2N8O3S2 — CID 171461011

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171461011) has the molecular formula C23H20F2N8O3S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171461011
• Molecular Formula: C23H20F2N8O3S2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: N#CC1(NS(=O)(=O)c2ccc3c4c(N5CC6CCC(C5)O6)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
• InChI: InChI=1S/C23H20F2N8O3S2/c24-18(25)21-29-30-22(37-21)33-16-7-14(38(34,35)31-23(10-26)5-6-23)3-4-15(16)17-19(27-11-28-20(17)33)32-8-12-1-2-13(9-32)36-12/h3-4,7,11-13,18,31H,1-2,5-6,8-9H2
• InChIKey: SIZVSGRYNYJPRZ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 138.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide (CID 171461011) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide is N#CC1(NS(=O)(=O)c2ccc3c4c(N5CC6CCC(C5)O6)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The InChIKey is SIZVSGRYNYJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O3S2/c24-18(25)21-29-30-22(37-21)33-16-7-14(38(34,35)31-23(10-26)5-6-23)3-4-15(16)17-19(27-11-28-20(17)33)32-8-12-1-2-13(9-32)36-12/h3-4,7,11-13,18,31H,1-2,5-6,8-9H2.

What are the key properties of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide?

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 558.60 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171461011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).