N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

C23H22F3N9O2S2 — CID 170311319

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 170311319) has the molecular formula C23H22F3N9O2S2 and a molecular weight of 577.62 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 170311319
• Molecular Formula: C23H22F3N9O2S2
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.13
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: CN1CCN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)C[C@@H]1CF
• InChI: InChI=1S/C23H22F3N9O2S2/c1-33-6-7-34(10-13(33)9-24)19-17-15-3-2-14(39(36,37)32-23(11-27)4-5-23)8-16(15)35(20(17)29-12-28-19)22-31-30-21(38-22)18(25)26/h2-3,8,12-13,18,32H,4-7,9-10H2,1H3/t13-/m0/s1
• InChIKey: OTYHPOSTARAVBL-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 132.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	2.79
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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 170311319) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is CN1CCN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)C[C@@H]1CF.

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

The InChIKey is OTYHPOSTARAVBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N9O2S2/c1-33-6-7-34(10-13(33)9-24)19-17-15-3-2-14(39(36,37)32-23(11-27)4-5-23)8-16(15)35(20(17)29-12-28-19)22-31-30-21(38-22)18(25)26/h2-3,8,12-13,18,32H,4-7,9-10H2,1H3/t13-/m0/s1.

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

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 577.62 g/mol, XLogP of 2.79, 7 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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 170311319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).