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

C26H27F2N9O4S2 — CID 171460929

About 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-N-methylpiperidine-1-carboxamide (PubChem CID 171460929) has the molecular formula C26H27F2N9O4S2 and a molecular weight of 631.69 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-hydroxyethyl)-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-hydroxyethyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 171460929
• Molecular Formula: C26H27F2N9O4S2
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.16
• 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-hydroxyethyl)-N-methylpiperidine-1-carboxamide
• SMILES: CN(CCO)C(=O)N1CCC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C26H27F2N9O4S2/c1-35(10-11-38)25(39)36-8-4-15(5-9-36)20-19-17-3-2-16(43(40,41)34-26(13-29)6-7-26)12-18(17)37(22(19)31-14-30-20)24-33-32-23(42-24)21(27)28/h2-3,12,14-15,21,34,38H,4-11H2,1H3
• InChIKey: FZVDMASEFIFICX-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.92
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-hydroxyethyl)-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-hydroxyethyl)-N-methylpiperidine-1-carboxamide (CID 171460929) is 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-N-methylpiperidine-1-carboxamide is CN(CCO)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-hydroxyethyl)-N-methylpiperidine-1-carboxamide?

The InChIKey is FZVDMASEFIFICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O4S2/c1-35(10-11-38)25(39)36-8-4-15(5-9-36)20-19-17-3-2-16(43(40,41)34-26(13-29)6-7-26)12-18(17)37(22(19)31-14-30-20)24-33-32-23(42-24)21(27)28/h2-3,12,14-15,21,34,38H,4-11H2,1H3.

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-hydroxyethyl)-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-hydroxyethyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 2.92, 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-hydroxyethyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).