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

C31H33ClF2N8O5 — CID 118522772

IUPACpiperidin-4-ylmethyl 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)OCC3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H33ClF2N8O5/c32-21-2-3-25(47-31(33)34)22(14-21)27-24(38-29(44)23-15-37-42-11-1-8-36-28(23)42)16-41(39-27)17-26(43)40-12-6-20(7-13-40)30(45)46-18-19-4-9-35-10-5-19/h1-3,8,11,14-16,19-20,31,35H,4-7,9-10,12-13,17-18H2,(H,38,44)
InChIKeyLFAHLGOEWFQTEW-UHFFFAOYSA-N
MW671.11 g/mol
LogP3.88
Rot. Bonds10

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

piperidin-4-ylmethyl 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 118522772) has the molecular formula C31H33ClF2N8O5 and a molecular weight of 671.11 g/mol. Its IUPAC name is piperidin-4-ylmethyl 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 Namepiperidin-4-ylmethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID118522772
Molecular FormulaC31H33ClF2N8O5
Molecular Weight671.11 g/mol
Exact Mass670.22
IUPAC Namepiperidin-4-ylmethyl 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)OCC3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H33ClF2N8O5/c32-21-2-3-25(47-31(33)34)22(14-21)27-24(38-29(44)23-15-37-42-11-1-8-36-28(23)42)16-41(39-27)17-26(43)40-12-6-20(7-13-40)30(45)46-18-19-4-9-35-10-5-19/h1-3,8,11,14-16,19-20,31,35H,4-7,9-10,12-13,17-18H2,(H,38,44)
InChIKeyLFAHLGOEWFQTEW-UHFFFAOYSA-N
XLogP3.88
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 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 piperidin-4-ylmethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate (CID 118522772) is piperidin-4-ylmethyl 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 piperidin-4-ylmethyl 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 piperidin-4-ylmethyl 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)OCC3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of piperidin-4-ylmethyl 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 LFAHLGOEWFQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N8O5/c32-21-2-3-25(47-31(33)34)22(14-21)27-24(38-29(44)23-15-37-42-11-1-8-36-28(23)42)16-41(39-27)17-26(43)40-12-6-20(7-13-40)30(45)46-18-19-4-9-35-10-5-19/h1-3,8,11,14-16,19-20,31,35H,4-7,9-10,12-13,17-18H2,(H,38,44).
What are the key properties of piperidin-4-ylmethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
piperidin-4-ylmethyl 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 671.11 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 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 118522772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).