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

C36H38ClF2N7O4 — CID 162104154

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

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (PubChem CID 162104154) has the molecular formula C36H38ClF2N7O4 and a molecular weight of 706.19 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
• PubChem CID: 162104154
• Molecular Formula: C36H38ClF2N7O4
• Molecular Weight: 706.19 g/mol
• Exact Mass: 705.26
• IUPAC Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
• SMILES: CC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(CC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
• InChI: InChI=1S/C36H38ClF2N7O4/c1-23(2)49-28-8-5-24(6-9-28)20-43(3)27-11-15-44(16-12-27)33(48)22-45-21-25(17-31(47)30-19-41-46-14-4-13-40-35(30)46)34(42-45)29-18-26(37)7-10-32(29)50-36(38)39/h4-10,13-14,18-19,21,23,27,36H,11-12,15-17,20,22H2,1-3H3
• InChIKey: ZFGYLVZIQUZUSJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 107.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.19
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone (CID 162104154) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone.

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

The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is CC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(CC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1.

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

The InChIKey is ZFGYLVZIQUZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N7O4/c1-23(2)49-28-8-5-24(6-9-28)20-43(3)27-11-15-44(16-12-27)33(48)22-45-21-25(17-31(47)30-19-41-46-14-4-13-40-35(30)46)34(42-45)29-18-26(37)7-10-32(29)50-36(38)39/h4-10,13-14,18-19,21,23,27,36H,11-12,15-17,20,22H2,1-3H3.

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

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone has a molecular weight of 706.19 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone is sourced from PubChem (CID 162104154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).