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

C28H34ClN7O5S — CID 56599038

IUPAC[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2)C1
InChIInChI=1S/C28H34ClN7O5S/c1-17-14-36-25(31-26(17)34-15-19(16-34)41-28(38)22-6-5-10-30-22)13-23(32-36)24-7-3-4-11-35(24)27(37)20-12-18(29)8-9-21(20)33-42(2,39)40/h8-9,12-14,19,22,24,30,33H,3-7,10-11,15-16H2,1-2H3/t22-,24-/m0/s1
InChIKeyZMJANSFMQMSDPE-UPVQGACJSA-N
MW616.14 g/mol
LogP2.91
Rot. Bonds7

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

[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 56599038) has the molecular formula C28H34ClN7O5S and a molecular weight of 616.14 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] (2S)-pyrrolidine-2-carboxylate.

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] (2S)-pyrrolidine-2-carboxylate
PubChem CID56599038
Molecular FormulaC28H34ClN7O5S
Molecular Weight616.14 g/mol
Exact Mass615.20
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] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2)C1
InChIInChI=1S/C28H34ClN7O5S/c1-17-14-36-25(31-26(17)34-15-19(16-34)41-28(38)22-6-5-10-30-22)13-23(32-36)24-7-3-4-11-35(24)27(37)20-12-18(29)8-9-21(20)33-42(2,39)40/h8-9,12-14,19,22,24,30,33H,3-7,10-11,15-16H2,1-2H3/t22-,24-/m0/s1
InChIKeyZMJANSFMQMSDPE-UPVQGACJSA-N
XLogP2.91
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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] (2S)-pyrrolidine-2-carboxylate?
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] (2S)-pyrrolidine-2-carboxylate (CID 56599038) is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-pyrrolidine-2-carboxylate.
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] (2S)-pyrrolidine-2-carboxylate?
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] (2S)-pyrrolidine-2-carboxylate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2)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] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZMJANSFMQMSDPE-UPVQGACJSA-N. The full InChI is InChI=1S/C28H34ClN7O5S/c1-17-14-36-25(31-26(17)34-15-19(16-34)41-28(38)22-6-5-10-30-22)13-23(32-36)24-7-3-4-11-35(24)27(37)20-12-18(29)8-9-21(20)33-42(2,39)40/h8-9,12-14,19,22,24,30,33H,3-7,10-11,15-16H2,1-2H3/t22-,24-/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] (2S)-pyrrolidine-2-carboxylate?
[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 616.14 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 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] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 56599038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).