N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H33ClF2N8O2 — CID 123500795

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123500795) has the molecular formula C30H33ClF2N8O2 and a molecular weight of 611.10 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123500795
• Molecular Formula: C30H33ClF2N8O2
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.24
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C/N=C/CCN(C)C1CCC(=CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C30H33ClF2N8O2/c1-34-12-3-14-39(2)22-8-5-20(6-9-22)11-16-40-19-25(37-29(42)24-18-36-41-15-4-13-35-28(24)41)27(38-40)23-17-21(31)7-10-26(23)43-30(32)33/h4,7,10-13,15,17-19,22,30H,3,5-6,8-9,14,16H2,1-2H3,(H,37,42)/b20-11-,34-12+
• InChIKey: GGZONVJSCHTDND-VZPCSVAFSA-N
• XLogP: 5.99
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123500795) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]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-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C/N=C/CCN(C)C1CCC(=CCn2cc(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-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GGZONVJSCHTDND-VZPCSVAFSA-N. The full InChI is InChI=1S/C30H33ClF2N8O2/c1-34-12-3-14-39(2)22-8-5-20(6-9-22)11-16-40-19-25(37-29(42)24-18-36-41-15-4-13-35-28(24)41)27(38-40)23-17-21(31)7-10-26(23)43-30(32)33/h4,7,10-13,15,17-19,22,30H,3,5-6,8-9,14,16H2,1-2H3,(H,37,42)/b20-11-,34-12+.

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 611.10 g/mol, XLogP of 5.99, 11 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-[methyl(3-methyliminopropyl)amino]cyclohexylidene]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123500795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).