2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol

C31H33ClF2N8O3 — CID 146201448

About 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol (PubChem CID 146201448) has the molecular formula C31H33ClF2N8O3 and a molecular weight of 639.11 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol
• PubChem CID: 146201448
• Molecular Formula: C31H33ClF2N8O3
• Molecular Weight: 639.11 g/mol
• Exact Mass: 638.23
• IUPAC Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol
• SMILES: CC(c1ccccc1)N1CCN(C(O)Cn2cc(NC(O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C31H33ClF2N8O3/c1-20(21-6-3-2-4-7-21)39-12-14-40(15-13-39)27(43)19-41-18-25(37-30(44)24-17-36-42-11-5-10-35-29(24)42)28(38-41)23-16-22(32)8-9-26(23)45-31(33)34/h2-11,16-18,20,27,30-31,37,43-44H,12-15,19H2,1H3
• InChIKey: ZQWYMTNUMBTHNO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 116.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol?

The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol (CID 146201448) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol?

The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol is CC(c1ccccc1)N1CCN(C(O)Cn2cc(NC(O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol?

The InChIKey is ZQWYMTNUMBTHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N8O3/c1-20(21-6-3-2-4-7-21)39-12-14-40(15-13-39)27(43)19-41-18-25(37-30(44)24-17-36-42-11-5-10-35-29(24)42)28(38-41)23-16-22(32)8-9-26(23)45-31(33)34/h2-11,16-18,20,27,30-31,37,43-44H,12-15,19H2,1H3.

What are the key properties of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol?

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol has a molecular weight of 639.11 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 146201448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).