2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate

C31H33ClF2N8O6 — CID 118522595

IUPAC2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESO=C(Nc1cn(CC(=O)N2CCC(C(=O)OCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H33ClF2N8O6/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(37-29(44)23-17-36-42-7-1-6-35-28(23)42)18-41(38-27)19-26(43)40-8-4-20(5-9-40)30(45)47-15-12-39-10-13-46-14-11-39/h1-3,6-7,16-18,20,31H,4-5,8-15,19H2,(H,37,44)
InChIKeyZEHVOQBJCZUJKM-UHFFFAOYSA-N
MW687.10 g/mol
LogP3.21
Rot. Bonds11

About 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate

2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 118522595) has the molecular formula C31H33ClF2N8O6 and a molecular weight of 687.10 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID118522595
Molecular FormulaC31H33ClF2N8O6
Molecular Weight687.10 g/mol
Exact Mass686.22
IUPAC Name2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESO=C(Nc1cn(CC(=O)N2CCC(C(=O)OCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H33ClF2N8O6/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(37-29(44)23-17-36-42-7-1-6-35-28(23)42)18-41(38-27)19-26(43)40-8-4-20(5-9-40)30(45)47-15-12-39-10-13-46-14-11-39/h1-3,6-7,16-18,20,31H,4-5,8-15,19H2,(H,37,44)
InChIKeyZEHVOQBJCZUJKM-UHFFFAOYSA-N
XLogP3.21
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate (CID 118522595) is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate is O=C(Nc1cn(CC(=O)N2CCC(C(=O)OCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is ZEHVOQBJCZUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N8O6/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(37-29(44)23-17-36-42-7-1-6-35-28(23)42)18-41(38-27)19-26(43)40-8-4-20(5-9-40)30(45)47-15-12-39-10-13-46-14-11-39/h1-3,6-7,16-18,20,31H,4-5,8-15,19H2,(H,37,44).
What are the key properties of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 687.10 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 118522595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).