benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate

C41H44ClF2N9O5 — CID 118522416

IUPACbenzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate
SMILESO=C(Nc1cn(CC(=O)N2CCC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C41H44ClF2N9O5/c42-30-7-8-34(58-39(43)44)31(21-30)36-33(47-38(55)32-22-46-53-15-4-14-45-37(32)53)24-52(48-36)25-35(54)50-19-12-41(13-20-50)11-18-49(27-41)23-28-9-16-51(17-10-28)40(56)57-26-29-5-2-1-3-6-29/h1-8,14-15,21-22,24,28,39H,9-13,16-20,23,25-27H2,(H,47,55)
InChIKeyRGJQRJHQIXLLCE-UHFFFAOYSA-N
MW816.31 g/mol
LogP6.46
Rot. Bonds11

About benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 118522416) has the molecular formula C41H44ClF2N9O5 and a molecular weight of 816.31 g/mol. Its IUPAC name is benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate
PubChem CID118522416
Molecular FormulaC41H44ClF2N9O5
Molecular Weight816.31 g/mol
Exact Mass815.31
IUPAC Namebenzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate
SMILESO=C(Nc1cn(CC(=O)N2CCC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C41H44ClF2N9O5/c42-30-7-8-34(58-39(43)44)31(21-30)36-33(47-38(55)32-22-46-53-15-4-14-45-37(32)53)24-52(48-36)25-35(54)50-19-12-41(13-20-50)11-18-49(27-41)23-28-9-16-51(17-10-28)40(56)57-26-29-5-2-1-3-6-29/h1-8,14-15,21-22,24,28,39H,9-13,16-20,23,25-27H2,(H,47,55)
InChIKeyRGJQRJHQIXLLCE-UHFFFAOYSA-N
XLogP6.46
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.31
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate (CID 118522416) is benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate is O=C(Nc1cn(CC(=O)N2CCC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is RGJQRJHQIXLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF2N9O5/c42-30-7-8-34(58-39(43)44)31(21-30)36-33(47-38(55)32-22-46-53-15-4-14-45-37(32)53)24-52(48-36)25-35(54)50-19-12-41(13-20-50)11-18-49(27-41)23-28-9-16-51(17-10-28)40(56)57-26-29-5-2-1-3-6-29/h1-8,14-15,21-22,24,28,39H,9-13,16-20,23,25-27H2,(H,47,55).
What are the key properties of benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 816.31 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[8-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118522416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).