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

C31H35ClF2N8O5 — CID 118526168

IUPACmethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C31H35ClF2N8O5/c1-45-30(44)20-5-10-41(22(15-20)6-9-39-11-13-46-14-12-39)27(43)19-40-18-25(37-24-17-36-42-8-2-7-35-29(24)42)28(38-40)23-16-21(32)3-4-26(23)47-31(33)34/h2-4,7-8,16-18,20,22,31,37H,5-6,9-15,19H2,1H3
InChIKeyYHXCERXZAVZJHU-UHFFFAOYSA-N
MW673.12 g/mol
LogP4.09
Rot. Bonds11

About methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate (PubChem CID 118526168) has the molecular formula C31H35ClF2N8O5 and a molecular weight of 673.12 g/mol. Its IUPAC name is methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
PubChem CID118526168
Molecular FormulaC31H35ClF2N8O5
Molecular Weight673.12 g/mol
Exact Mass672.24
IUPAC Namemethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C31H35ClF2N8O5/c1-45-30(44)20-5-10-41(22(15-20)6-9-39-11-13-46-14-12-39)27(43)19-40-18-25(37-24-17-36-42-8-2-7-35-29(24)42)28(38-40)23-16-21(32)3-4-26(23)47-31(33)34/h2-4,7-8,16-18,20,22,31,37H,5-6,9-15,19H2,1H3
InChIKeyYHXCERXZAVZJHU-UHFFFAOYSA-N
XLogP4.09
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate (CID 118526168) is methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate?
The InChIKey is YHXCERXZAVZJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N8O5/c1-45-30(44)20-5-10-41(22(15-20)6-9-39-11-13-46-14-12-39)27(43)19-40-18-25(37-24-17-36-42-8-2-7-35-29(24)42)28(38-40)23-16-21(32)3-4-26(23)47-31(33)34/h2-4,7-8,16-18,20,22,31,37H,5-6,9-15,19H2,1H3.
What are the key properties of methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate has a molecular weight of 673.12 g/mol, XLogP of 4.09, 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]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 118526168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).