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

C28H29ClF2N8O5 — CID 118522348

IUPACethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
SMILESCCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H29ClF2N8O5/c1-2-43-24(41)14-33-18-6-10-37(11-7-18)23(40)16-38-15-21(35-27(42)20-13-34-39-9-3-8-32-26(20)39)25(36-38)19-12-17(29)4-5-22(19)44-28(30)31/h3-5,8-9,12-13,15,18,28,33H,2,6-7,10-11,14,16H2,1H3,(H,35,42)
InChIKeyUNLQAMCMAYMLED-UHFFFAOYSA-N
MW631.04 g/mol
LogP3.24
Rot. Bonds11

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

ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate (PubChem CID 118522348) has the molecular formula C28H29ClF2N8O5 and a molecular weight of 631.04 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
PubChem CID118522348
Molecular FormulaC28H29ClF2N8O5
Molecular Weight631.04 g/mol
Exact Mass630.19
IUPAC Nameethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
SMILESCCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H29ClF2N8O5/c1-2-43-24(41)14-33-18-6-10-37(11-7-18)23(40)16-38-15-21(35-27(42)20-13-34-39-9-3-8-32-26(20)39)25(36-38)19-12-17(29)4-5-22(19)44-28(30)31/h3-5,8-9,12-13,15,18,28,33H,2,6-7,10-11,14,16H2,1H3,(H,35,42)
InChIKeyUNLQAMCMAYMLED-UHFFFAOYSA-N
XLogP3.24
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate (CID 118522348) is ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate is CCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The InChIKey is UNLQAMCMAYMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O5/c1-2-43-24(41)14-33-18-6-10-37(11-7-18)23(40)16-38-15-21(35-27(42)20-13-34-39-9-3-8-32-26(20)39)25(36-38)19-12-17(29)4-5-22(19)44-28(30)31/h3-5,8-9,12-13,15,18,28,33H,2,6-7,10-11,14,16H2,1H3,(H,35,42).
What are the key properties of ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate has a molecular weight of 631.04 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 118522348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).