[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate

C28H33ClN6O6S — CID 58029518

IUPAC[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C28H33ClN6O6S/c1-17-14-35-25(30-27(17)33-15-20(16-33)41-26(37)10-7-18(2)36)13-23(31-35)24-6-4-5-11-34(24)28(38)21-12-19(29)8-9-22(21)32-42(3,39)40/h8-9,12-14,20,24,32H,4-7,10-11,15-16H2,1-3H3/t24-/m0/s1
InChIKeyCLPAHFUWKJAMDN-DEOSSOPVSA-N
MW617.13 g/mol
LogP3.53
Rot. Bonds9

About [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate

[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate (PubChem CID 58029518) has the molecular formula C28H33ClN6O6S and a molecular weight of 617.13 g/mol. Its IUPAC name is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate
PubChem CID58029518
Molecular FormulaC28H33ClN6O6S
Molecular Weight617.13 g/mol
Exact Mass616.19
IUPAC Name[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C28H33ClN6O6S/c1-17-14-35-25(30-27(17)33-15-20(16-33)41-26(37)10-7-18(2)36)13-23(31-35)24-6-4-5-11-34(24)28(38)21-12-19(29)8-9-22(21)32-42(3,39)40/h8-9,12-14,20,24,32H,4-7,10-11,15-16H2,1-3H3/t24-/m0/s1
InChIKeyCLPAHFUWKJAMDN-DEOSSOPVSA-N
XLogP3.53
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate?
The IUPAC name of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate (CID 58029518) is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate.
What is the SMILES notation for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate?
The canonical SMILES for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)OC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1.
What is the InChIKey of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate?
The InChIKey is CLPAHFUWKJAMDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33ClN6O6S/c1-17-14-35-25(30-27(17)33-15-20(16-33)41-26(37)10-7-18(2)36)13-23(31-35)24-6-4-5-11-34(24)28(38)21-12-19(29)8-9-22(21)32-42(3,39)40/h8-9,12-14,20,24,32H,4-7,10-11,15-16H2,1-3H3/t24-/m0/s1.
What are the key properties of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate?
[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate has a molecular weight of 617.13 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] 4-oxopentanoate is sourced from PubChem (CID 58029518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).