N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H31ClF2N8O3S — CID 144963060

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144963060) has the molecular formula C28H31ClF2N8O3S and a molecular weight of 633.13 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144963060
• Molecular Formula: C28H31ClF2N8O3S
• Molecular Weight: 633.13 g/mol
• Exact Mass: 632.19
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=S(=C)(C)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C28H31ClF2N8O3S/c1-43(2,3)14-13-36-9-11-37(12-10-36)24(40)18-38-17-22(34-27(41)21-16-33-39-8-4-7-32-26(21)39)25(35-38)20-15-19(29)5-6-23(20)42-28(30)31/h4-8,15-17,28H,1-2,9-14,18H2,3H3,(H,34,41)
• InChIKey: YSIUHODKTRPISK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.13
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144963060) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=S(=C)(C)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YSIUHODKTRPISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N8O3S/c1-43(2,3)14-13-36-9-11-37(12-10-36)24(40)18-38-17-22(34-27(41)21-16-33-39-8-4-7-32-26(21)39)25(35-38)20-15-19(29)5-6-23(20)42-28(30)31/h4-8,15-17,28H,1-2,9-14,18H2,3H3,(H,34,41).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 633.13 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).