tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate

C31H41ClN6O5S — CID 58029353

IUPACtert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC[C@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN6O5S/c1-20-19-38-27(33-29(20)36-16-8-9-22(36)12-14-28(39)43-31(2,3)4)18-25(34-38)26-10-6-7-15-37(26)30(40)23-17-21(32)11-13-24(23)35-44(5,41)42/h11,13,17-19,22,26,35H,6-10,12,14-16H2,1-5H3/t22-,26-/m0/s1
InChIKeyZILWSLBHECSPAU-NVQXNPDNSA-N
MW645.23 g/mol
LogP5.52
Rot. Bonds8

About tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate

tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate (PubChem CID 58029353) has the molecular formula C31H41ClN6O5S and a molecular weight of 645.23 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate
PubChem CID58029353
Molecular FormulaC31H41ClN6O5S
Molecular Weight645.23 g/mol
Exact Mass644.25
IUPAC Nametert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC[C@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN6O5S/c1-20-19-38-27(33-29(20)36-16-8-9-22(36)12-14-28(39)43-31(2,3)4)18-25(34-38)26-10-6-7-15-37(26)30(40)23-17-21(32)11-13-24(23)35-44(5,41)42/h11,13,17-19,22,26,35H,6-10,12,14-16H2,1-5H3/t22-,26-/m0/s1
InChIKeyZILWSLBHECSPAU-NVQXNPDNSA-N
XLogP5.52
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.23
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Presatovir
CID 58029842
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598769
N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029968
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029357
N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029481
N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029505
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[(2S)-2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029619
N-[2-[[(2S)-2-[5-[(3R)-3-Amino-1-pyrrolidinyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-1-piperidinyl]carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029912
N-[4-chloro-2-[(2S)-2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029933
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate (CID 58029353) is tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC[C@H]1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate?
The InChIKey is ZILWSLBHECSPAU-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H41ClN6O5S/c1-20-19-38-27(33-29(20)36-16-8-9-22(36)12-14-28(39)43-31(2,3)4)18-25(34-38)26-10-6-7-15-37(26)30(40)23-17-21(32)11-13-24(23)35-44(5,41)42/h11,13,17-19,22,26,35H,6-10,12,14-16H2,1-5H3/t22-,26-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate?
tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate has a molecular weight of 645.23 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 58029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).