tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate

C35H47F2N7O5 — CID 71041427

IUPACtert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C35H47F2N7O5/c1-24-31(39-33(45)38-30-23-42(17-19-47-5)22-27(30)25-11-12-28(36)29(37)21-25)44(26-9-7-6-8-10-26)40-32(24)48-20-18-41-13-15-43(16-14-41)34(46)49-35(2,3)4/h6-12,21,27,30H,13-20,22-23H2,1-5H3,(H2,38,39,45)/t27-,30+/m0/s1
InChIKeyXFSDQLRPSTUAJY-BHBYDHKZSA-N
MW683.80 g/mol
LogP4.63
Rot. Bonds11

About tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 71041427) has the molecular formula C35H47F2N7O5 and a molecular weight of 683.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID71041427
Molecular FormulaC35H47F2N7O5
Molecular Weight683.80 g/mol
Exact Mass683.36
IUPAC Nametert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C35H47F2N7O5/c1-24-31(39-33(45)38-30-23-42(17-19-47-5)22-27(30)25-11-12-28(36)29(37)21-25)44(26-9-7-6-8-10-26)40-32(24)48-20-18-41-13-15-43(16-14-41)34(46)49-35(2,3)4/h6-12,21,27,30H,13-20,22-23H2,1-5H3,(H2,38,39,45)/t27-,30+/m0/s1
InChIKeyXFSDQLRPSTUAJY-BHBYDHKZSA-N
XLogP4.63
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate (CID 71041427) is tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is XFSDQLRPSTUAJY-BHBYDHKZSA-N. The full InChI is InChI=1S/C35H47F2N7O5/c1-24-31(39-33(45)38-30-23-42(17-19-47-5)22-27(30)25-11-12-28(36)29(37)21-25)44(26-9-7-6-8-10-26)40-32(24)48-20-18-41-13-15-43(16-14-41)34(46)49-35(2,3)4/h6-12,21,27,30H,13-20,22-23H2,1-5H3,(H2,38,39,45)/t27-,30+/m0/s1.
What are the key properties of tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 683.80 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).