N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

C26H27Cl2F2N9O3 — CID 140717756

About N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (PubChem CID 140717756) has the molecular formula C26H27Cl2F2N9O3 and a molecular weight of 622.46 g/mol. Its IUPAC name is N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
• PubChem CID: 140717756
• Molecular Formula: C26H27Cl2F2N9O3
• Molecular Weight: 622.46 g/mol
• Exact Mass: 621.16
• IUPAC Name: N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
• SMILES: CN1C[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5ccc(N)nc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]2C1.Cl
• InChI: InChI=1S/C26H26ClF2N9O3.ClH/c1-35-8-14-10-36(11-15(14)9-35)22(39)13-37-12-19(23(34-37)17-6-16(27)2-3-20(17)41-26(28)29)32-25(40)18-7-31-38-5-4-21(30)33-24(18)38;/h2-7,12,14-15,26H,8-11,13H2,1H3,(H2,30,33)(H,32,40);1H/t14-,15+
• InChIKey: LFFMBEUMCSVAJK-KBGJBQQCSA-N
• XLogP: 3.12
• TPSA: 135.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.46
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?

The IUPAC name of N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (CID 140717756) is N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is CN1C[C@@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5ccc(N)nc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]2C1.Cl.

What is the InChIKey of N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?

The InChIKey is LFFMBEUMCSVAJK-KBGJBQQCSA-N. The full InChI is InChI=1S/C26H26ClF2N9O3.ClH/c1-35-8-14-10-36(11-15(14)9-35)22(39)13-37-12-19(23(34-37)17-6-16(27)2-3-20(17)41-26(28)29)32-25(40)18-7-31-38-5-4-21(30)33-24(18)38;/h2-7,12,14-15,26H,8-11,13H2,1H3,(H2,30,33)(H,32,40);1H/t14-,15+;.

What are the key properties of N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?

N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride has a molecular weight of 622.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 140717756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).