benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate

C35H43F2N9O5 — CID 171773699

IUPACbenzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate
SMILESO=C(Nc1cn(C2CCN(CCOC3CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12
InChIInChI=1S/C35H43F2N9O5/c36-32(37)31-29(39-34(47)28-22-38-45-15-10-30(40-33(28)45)43-17-19-49-20-18-43)23-46(41-31)26-6-11-42(12-7-26)16-21-50-27-8-13-44(14-9-27)35(48)51-24-25-4-2-1-3-5-25/h1-5,10,15,22-23,26-27,32H,6-9,11-14,16-21,24H2,(H,39,47)
InChIKeyZIBOJRJVSCAQTQ-UHFFFAOYSA-N
MW707.78 g/mol
LogP4.41
Rot. Bonds11

About benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate

benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 171773699) has the molecular formula C35H43F2N9O5 and a molecular weight of 707.78 g/mol. Its IUPAC name is benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate
PubChem CID171773699
Molecular FormulaC35H43F2N9O5
Molecular Weight707.78 g/mol
Exact Mass707.34
IUPAC Namebenzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate
SMILESO=C(Nc1cn(C2CCN(CCOC3CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12
InChIInChI=1S/C35H43F2N9O5/c36-32(37)31-29(39-34(47)28-22-38-45-15-10-30(40-33(28)45)43-17-19-49-20-18-43)23-46(41-31)26-6-11-42(12-7-26)16-21-50-27-8-13-44(14-9-27)35(48)51-24-25-4-2-1-3-5-25/h1-5,10,15,22-23,26-27,32H,6-9,11-14,16-21,24H2,(H,39,47)
InChIKeyZIBOJRJVSCAQTQ-UHFFFAOYSA-N
XLogP4.41
TPSA131.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(difluoromethyl)-1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599596
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599693
N-[1-(2-azaspiro[3.5]nonan-7-yl)-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596374
N-[3-(difluoromethyl)-1-[4-[[[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166725891
benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 167439956
N-[3-(difluoromethyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-5-[(2R)-2-methylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174097796
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-(2,2-dimethylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598975
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120495
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide
CID 156523916
N-[1-[4-[cyano-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120630
N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596378

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate (CID 171773699) is benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate is O=C(Nc1cn(C2CCN(CCOC3CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12.
What is the InChIKey of benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is ZIBOJRJVSCAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N9O5/c36-32(37)31-29(39-34(47)28-22-38-45-15-10-30(40-33(28)45)43-17-19-49-20-18-43)23-46(41-31)26-6-11-42(12-7-26)16-21-50-27-8-13-44(14-9-27)35(48)51-24-25-4-2-1-3-5-25/h1-5,10,15,22-23,26-27,32H,6-9,11-14,16-21,24H2,(H,39,47).
What are the key properties of benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate?
benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 707.78 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 171773699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).