4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide

C27H29F2N9O4S2 — CID 171460933

About 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide

4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide (PubChem CID 171460933) has the molecular formula C27H29F2N9O4S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 171460933
• Molecular Formula: C27H29F2N9O4S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.18
• IUPAC Name: 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide
• SMILES: CC(O)CN(C)C(=O)N1CCC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C27H29F2N9O4S2/c1-15(39)12-36(2)26(40)37-9-5-16(6-10-37)21-20-18-4-3-17(44(41,42)35-27(13-30)7-8-27)11-19(18)38(23(20)32-14-31-21)25-34-33-24(43-25)22(28)29/h3-4,11,14-16,22,35,39H,5-10,12H2,1-2H3
• InChIKey: PXCBHCFYFWSMOL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide (CID 171460933) is 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide is CC(O)CN(C)C(=O)N1CCC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1.

What is the InChIKey of 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide?

The InChIKey is PXCBHCFYFWSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O4S2/c1-15(39)12-36(2)26(40)37-9-5-16(6-10-37)21-20-18-4-3-17(44(41,42)35-27(13-30)7-8-27)11-19(18)38(23(20)32-14-31-21)25-34-33-24(43-25)22(28)29/h3-4,11,14-16,22,35,39H,5-10,12H2,1-2H3.

What are the key properties of 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide?

4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171460933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).