N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H22ClF2N7O2S — CID 118533835

About N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118533835) has the molecular formula C24H22ClF2N7O2S and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118533835
• Molecular Formula: C24H22ClF2N7O2S
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1sc(CN2C[C@H]3CNC[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C24H22ClF2N7O2S/c25-15-2-3-18(36-24(26)27)16(6-15)20-23(32-22(35)17-9-30-34-5-1-4-29-21(17)34)37-19(31-20)12-33-10-13-7-28-8-14(13)11-33/h1-6,9,13-14,24,28H,7-8,10-12H2,(H,32,35)/t13-,14+
• InChIKey: DDHAWOCSCYUJAU-OKILXGFUSA-N
• XLogP: 4.01
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118533835) is N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1sc(CN2C[C@H]3CNC[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DDHAWOCSCYUJAU-OKILXGFUSA-N. The full InChI is InChI=1S/C24H22ClF2N7O2S/c25-15-2-3-18(36-24(26)27)16(6-15)20-23(32-22(35)17-9-30-34-5-1-4-29-21(17)34)37-19(31-20)12-33-10-13-7-28-8-14(13)11-33/h1-6,9,13-14,24,28H,7-8,10-12H2,(H,32,35)/t13-,14+.

What are the key properties of N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.00 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118533835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).