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

C32H35ClF2N8O5 — CID 118522565

IUPAC(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H35ClF2N8O5/c1-40-11-5-20(6-12-40)19-47-31(46)21-7-13-41(14-8-21)27(44)18-42-17-25(38-30(45)24-16-37-43-10-2-9-36-29(24)43)28(39-42)23-15-22(33)3-4-26(23)48-32(34)35/h2-4,9-10,15-17,20-21,32H,5-8,11-14,18-19H2,1H3,(H,38,45)
InChIKeyZUKCDYNRQVDIRG-UHFFFAOYSA-N
MW685.13 g/mol
LogP4.22
Rot. Bonds10

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

(1-methylpiperidin-4-yl)methyl 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 118522565) has the molecular formula C32H35ClF2N8O5 and a molecular weight of 685.13 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 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 Name(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID118522565
Molecular FormulaC32H35ClF2N8O5
Molecular Weight685.13 g/mol
Exact Mass684.24
IUPAC Name(1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCN1CCC(COC(=O)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H35ClF2N8O5/c1-40-11-5-20(6-12-40)19-47-31(46)21-7-13-41(14-8-21)27(44)18-42-17-25(38-30(45)24-16-37-43-10-2-9-36-29(24)43)28(39-42)23-15-22(33)3-4-26(23)48-32(34)35/h2-4,9-10,15-17,20-21,32H,5-8,11-14,18-19H2,1H3,(H,38,45)
InChIKeyZUKCDYNRQVDIRG-UHFFFAOYSA-N
XLogP4.22
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 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 (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate (CID 118522565) is (1-methylpiperidin-4-yl)methyl 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 (1-methylpiperidin-4-yl)methyl 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 (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate is CN1CCC(COC(=O)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 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 ZUKCDYNRQVDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O5/c1-40-11-5-20(6-12-40)19-47-31(46)21-7-13-41(14-8-21)27(44)18-42-17-25(38-30(45)24-16-37-43-10-2-9-36-29(24)43)28(39-42)23-15-22(33)3-4-26(23)48-32(34)35/h2-4,9-10,15-17,20-21,32H,5-8,11-14,18-19H2,1H3,(H,38,45).
What are the key properties of (1-methylpiperidin-4-yl)methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidine-4-carboxylate?
(1-methylpiperidin-4-yl)methyl 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 685.13 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 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 118522565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).