N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

C26H26F2N10O3S2 — CID 171460687

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460687) has the molecular formula C26H26F2N10O3S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-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-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171460687
• Molecular Formula: C26H26F2N10O3S2
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.16
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: CN1CC(C(=O)N2CCN(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1
• InChI: InChI=1S/C26H26F2N10O3S2/c1-35-11-15(12-35)24(39)37-8-6-36(7-9-37)21-19-17-3-2-16(43(40,41)34-26(13-29)4-5-26)10-18(17)38(22(19)31-14-30-21)25-33-32-23(42-25)20(27)28/h2-3,10,14-15,20,34H,4-9,11-12H2,1H3
• InChIKey: OXUALDILFRFKKK-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 153.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-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-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 171460687) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-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-[4-(1-methylazetidine-3-carbonyl)piperazin-1-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-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is CN1CC(C(=O)N2CCN(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1.

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

The InChIKey is OXUALDILFRFKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N10O3S2/c1-35-11-15(12-35)24(39)37-8-6-36(7-9-37)21-19-17-3-2-16(43(40,41)34-26(13-29)4-5-26)10-18(17)38(22(19)31-14-30-21)25-33-32-23(42-25)20(27)28/h2-3,10,14-15,20,34H,4-9,11-12H2,1H3.

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

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 628.69 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).