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

C32H35ClF2N8O6 — CID 118522503

IUPACmethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C32H35ClF2N8O6/c1-47-31(46)20-5-10-42(22(15-20)6-9-40-11-13-48-14-12-40)27(44)19-41-18-25(38-30(45)24-17-37-43-8-2-7-36-29(24)43)28(39-41)23-16-21(33)3-4-26(23)49-32(34)35/h2-4,7-8,16-18,20,22,32H,5-6,9-15,19H2,1H3,(H,38,45)
InChIKeyPRLWDSFWNXIATI-UHFFFAOYSA-N
MW701.13 g/mol
LogP3.60
Rot. Bonds11

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

methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate (PubChem CID 118522503) has the molecular formula C32H35ClF2N8O6 and a molecular weight of 701.13 g/mol. Its IUPAC name is methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
PubChem CID118522503
Molecular FormulaC32H35ClF2N8O6
Molecular Weight701.13 g/mol
Exact Mass700.23
IUPAC Namemethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C32H35ClF2N8O6/c1-47-31(46)20-5-10-42(22(15-20)6-9-40-11-13-48-14-12-40)27(44)19-41-18-25(38-30(45)24-17-37-43-8-2-7-36-29(24)43)28(39-41)23-16-21(33)3-4-26(23)49-32(34)35/h2-4,7-8,16-18,20,22,32H,5-6,9-15,19H2,1H3,(H,38,45)
InChIKeyPRLWDSFWNXIATI-UHFFFAOYSA-N
XLogP3.60
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate (CID 118522503) is methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1.
What is the InChIKey of methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate?
The InChIKey is PRLWDSFWNXIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O6/c1-47-31(46)20-5-10-42(22(15-20)6-9-40-11-13-48-14-12-40)27(44)19-41-18-25(38-30(45)24-17-37-43-8-2-7-36-29(24)43)28(39-41)23-16-21(33)3-4-26(23)49-32(34)35/h2-4,7-8,16-18,20,22,32H,5-6,9-15,19H2,1H3,(H,38,45).
What are the key properties of methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate?
methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate has a molecular weight of 701.13 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 118522503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).