ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate

C30H33ClF2N8O5 — CID 118522672

IUPACethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44)
InChIKeyHRUTUFBPWHOVLK-UHFFFAOYSA-N
MW659.09 g/mol
LogP3.98
Rot. Bonds12

About ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate

ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate (PubChem CID 118522672) has the molecular formula C30H33ClF2N8O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
PubChem CID118522672
Molecular FormulaC30H33ClF2N8O5
Molecular Weight659.09 g/mol
Exact Mass658.22
IUPAC Nameethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44)
InChIKeyHRUTUFBPWHOVLK-UHFFFAOYSA-N
XLogP3.98
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate (CID 118522672) is ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate is CCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The InChIKey is HRUTUFBPWHOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44).
What are the key properties of ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate has a molecular weight of 659.09 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate is sourced from PubChem (CID 118522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).