tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate

C32H43ClN8O5S — CID 58029369

IUPACtert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1
InChIInChI=1S/C32H43ClN8O5S/c1-32(2,3)46-31(43)34-22-11-16-39(17-12-22)29-20-27(38-13-7-14-38)35-28-19-25(36-41(28)29)26-8-5-6-15-40(26)30(42)23-18-21(33)9-10-24(23)37-47(4,44)45/h9-10,18-20,22,26,37H,5-8,11-17H2,1-4H3,(H,34,43)/t26-/m0/s1
InChIKeyQNVSNKVUSPXHQY-SANMLTNESA-N
MW687.27 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate (PubChem CID 58029369) has the molecular formula C32H43ClN8O5S and a molecular weight of 687.27 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
PubChem CID58029369
Molecular FormulaC32H43ClN8O5S
Molecular Weight687.27 g/mol
Exact Mass686.28
IUPAC Nametert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1
InChIInChI=1S/C32H43ClN8O5S/c1-32(2,3)46-31(43)34-22-11-16-39(17-12-22)29-20-27(38-13-7-14-38)35-28-19-25(36-41(28)29)26-8-5-6-15-40(26)30(42)23-18-21(33)9-10-24(23)37-47(4,44)45/h9-10,18-20,22,26,37H,5-8,11-17H2,1-4H3,(H,34,43)/t26-/m0/s1
InChIKeyQNVSNKVUSPXHQY-SANMLTNESA-N
XLogP4.83
TPSA141.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.27
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate (CID 58029369) is tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.
What is the InChIKey of tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate?
The InChIKey is QNVSNKVUSPXHQY-SANMLTNESA-N. The full InChI is InChI=1S/C32H43ClN8O5S/c1-32(2,3)46-31(43)34-22-11-16-39(17-12-22)29-20-27(38-13-7-14-38)35-28-19-25(36-41(28)29)26-8-5-6-15-40(26)30(42)23-18-21(33)9-10-24(23)37-47(4,44)45/h9-10,18-20,22,26,37H,5-8,11-17H2,1-4H3,(H,34,43)/t26-/m0/s1.
What are the key properties of tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate has a molecular weight of 687.27 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58029369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).