2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone

C37H40ClF2N7O4 — CID 148828075

About 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone

2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (PubChem CID 148828075) has the molecular formula C37H40ClF2N7O4 and a molecular weight of 720.22 g/mol. Its IUPAC name is 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
• PubChem CID: 148828075
• Molecular Formula: C37H40ClF2N7O4
• Molecular Weight: 720.22 g/mol
• Exact Mass: 719.28
• IUPAC Name: 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
• SMILES: CCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(CC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
• InChI: InChI=1S/C37H40ClF2N7O4/c1-3-4-18-50-29-9-6-25(7-10-29)22-44(2)28-12-16-45(17-13-28)34(49)24-46-23-26(19-32(48)31-21-42-47-15-5-14-41-36(31)47)35(43-46)30-20-27(38)8-11-33(30)51-37(39)40/h5-11,14-15,20-21,23,28,37H,3-4,12-13,16-19,22,24H2,1-2H3
• InChIKey: OTCXRVVWGKAWQF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 107.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.22
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?

The IUPAC name of 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (CID 148828075) is 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.

What is the SMILES notation for 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?

The canonical SMILES for 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is CCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(CC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1.

What is the InChIKey of 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?

The InChIKey is OTCXRVVWGKAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF2N7O4/c1-3-4-18-50-29-9-6-25(7-10-29)22-44(2)28-12-16-45(17-13-28)34(49)24-46-23-26(19-32(48)31-21-42-47-15-5-14-41-36(31)47)35(43-46)30-20-27(38)8-11-33(30)51-37(39)40/h5-11,14-15,20-21,23,28,37H,3-4,12-13,16-19,22,24H2,1-2H3.

What are the key properties of 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone?

2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone has a molecular weight of 720.22 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[(4-butoxyphenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is sourced from PubChem (CID 148828075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).