methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate

C22H20ClF2N7O4 — CID 118522562

IUPACmethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate
SMILESCOC(=O)CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C22H20ClF2N7O4/c1-35-18(33)11-26-6-8-31-12-16(29-21(34)15-10-28-32-7-2-5-27-20(15)32)19(30-31)14-9-13(23)3-4-17(14)36-22(24)25/h2-5,7,9-10,12,22,26H,6,8,11H2,1H3,(H,29,34)
InChIKeyBYRXKSVVUQNFQQ-UHFFFAOYSA-N
MW519.90 g/mol
LogP2.86
Rot. Bonds10

About methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate

methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate (PubChem CID 118522562) has the molecular formula C22H20ClF2N7O4 and a molecular weight of 519.90 g/mol. Its IUPAC name is methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate
PubChem CID118522562
Molecular FormulaC22H20ClF2N7O4
Molecular Weight519.90 g/mol
Exact Mass519.12
IUPAC Namemethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate
SMILESCOC(=O)CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C22H20ClF2N7O4/c1-35-18(33)11-26-6-8-31-12-16(29-21(34)15-10-28-32-7-2-5-27-20(15)32)19(30-31)14-9-13(23)3-4-17(14)36-22(24)25/h2-5,7,9-10,12,22,26H,6,8,11H2,1H3,(H,29,34)
InChIKeyBYRXKSVVUQNFQQ-UHFFFAOYSA-N
XLogP2.86
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate?
The IUPAC name of methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate (CID 118522562) is methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate?
The canonical SMILES for methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate is COC(=O)CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate?
The InChIKey is BYRXKSVVUQNFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N7O4/c1-35-18(33)11-26-6-8-31-12-16(29-21(34)15-10-28-32-7-2-5-27-20(15)32)19(30-31)14-9-13(23)3-4-17(14)36-22(24)25/h2-5,7,9-10,12,22,26H,6,8,11H2,1H3,(H,29,34).
What are the key properties of methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate?
methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate has a molecular weight of 519.90 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethylamino]acetate is sourced from PubChem (CID 118522562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).