2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

C30H33ClF2N8O5 — CID 118522400

IUPAC2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN(C)CCOC(=O)C1(C)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H33ClF2N8O5/c1-30(28(44)45-14-13-38(2)3)7-11-39(12-8-30)24(42)18-40-17-22(36-27(43)21-16-35-41-10-4-9-34-26(21)41)25(37-40)20-15-19(31)5-6-23(20)46-29(32)33/h4-6,9-10,15-17,29H,7-8,11-14,18H2,1-3H3,(H,36,43)
InChIKeyWVFOEOFUDFICGX-UHFFFAOYSA-N
MW659.09 g/mol
LogP3.83
Rot. Bonds11

About 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 118522400) has the molecular formula C30H33ClF2N8O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
PubChem CID118522400
Molecular FormulaC30H33ClF2N8O5
Molecular Weight659.09 g/mol
Exact Mass658.22
IUPAC Name2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCN(C)CCOC(=O)C1(C)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H33ClF2N8O5/c1-30(28(44)45-14-13-38(2)3)7-11-39(12-8-30)24(42)18-40-17-22(36-27(43)21-16-35-41-10-4-9-34-26(21)41)25(37-40)20-15-19(31)5-6-23(20)46-29(32)33/h4-6,9-10,15-17,29H,7-8,11-14,18H2,1-3H3,(H,36,43)
InChIKeyWVFOEOFUDFICGX-UHFFFAOYSA-N
XLogP3.83
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (CID 118522400) is 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is CN(C)CCOC(=O)C1(C)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is WVFOEOFUDFICGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O5/c1-30(28(44)45-14-13-38(2)3)7-11-39(12-8-30)24(42)18-40-17-22(36-27(43)21-16-35-41-10-4-9-34-26(21)41)25(37-40)20-15-19(31)5-6-23(20)46-29(32)33/h4-6,9-10,15-17,29H,7-8,11-14,18H2,1-3H3,(H,36,43).
What are the key properties of 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 659.09 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118522400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).