N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H25ClF2N8O3 — CID 164729995

About N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164729995) has the molecular formula C27H25ClF2N8O3 and a molecular weight of 583.00 g/mol. Its IUPAC name is N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164729995
• Molecular Formula: C27H25ClF2N8O3
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.17
• IUPAC Name: N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)C(N)c1cc(Oc2ccc(OC(F)F)c(-c3nn(C)cc3NC(=O)c3cnn4cccnc34)c2)ccc1Cl
• InChI: InChI=1S/C27H25ClF2N8O3/c1-36(2)24(31)17-11-15(5-7-20(17)28)40-16-6-8-22(41-27(29)30)18(12-16)23-21(14-37(3)35-23)34-26(39)19-13-33-38-10-4-9-32-25(19)38/h4-14,24,27H,31H2,1-3H3,(H,34,39)
• InChIKey: PHXXBLHRGFARGX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164729995) is N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(N)c1cc(Oc2ccc(OC(F)F)c(-c3nn(C)cc3NC(=O)c3cnn4cccnc34)c2)ccc1Cl.

What is the InChIKey of N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PHXXBLHRGFARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N8O3/c1-36(2)24(31)17-11-15(5-7-20(17)28)40-16-6-8-22(41-27(29)30)18(12-16)23-21(14-37(3)35-23)34-26(39)19-13-33-38-10-4-9-32-25(19)38/h4-14,24,27H,31H2,1-3H3,(H,34,39).

What are the key properties of N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 583.00 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-[amino(dimethylamino)methyl]-4-chlorophenoxy]-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164729995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).