3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide

C23H24ClF2N7O2S — CID 170680751

About 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 170680751) has the molecular formula C23H24ClF2N7O2S and a molecular weight of 536.01 g/mol. Its IUPAC name is 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 170680751
• Molecular Formula: C23H24ClF2N7O2S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: NC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN4CCC[C@@H]4C3)cc2OC(F)F)ncc1Cl
• InChI: InChI=1S/C23H24ClF2N7O2S/c24-15-11-28-23(31-21(15)29-17-5-9-36-19(17)20(27)34)30-16-4-3-13(10-18(16)35-22(25)26)33-8-7-32-6-1-2-14(32)12-33/h3-5,9-11,14,22H,1-2,6-8,12H2,(H2,27,34)(H2,28,29,30,31)/t14-/m1/s1
• InChIKey: PVRKFDZVABSHHY-CQSZACIVSA-N
• XLogP: 4.66
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 170680751) is 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide is NC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN4CCC[C@@H]4C3)cc2OC(F)F)ncc1Cl.

What is the InChIKey of 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is PVRKFDZVABSHHY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24ClF2N7O2S/c24-15-11-28-23(31-21(15)29-17-5-9-36-19(17)20(27)34)30-16-4-3-13(10-18(16)35-22(25)26)33-8-7-32-6-1-2-14(32)12-33/h3-5,9-11,14,22H,1-2,6-8,12H2,(H2,27,34)(H2,28,29,30,31)/t14-/m1/s1.

What are the key properties of 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 536.01 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 170680751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).