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

C26H31ClN6O5S — CID 58029641

IUPAC[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] propanoate
SMILESCCC(=O)OC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C26H31ClN6O5S/c1-4-24(34)38-18-14-31(15-18)25-16(2)13-33-23(28-25)12-21(29-33)22-7-5-6-10-32(22)26(35)19-11-17(27)8-9-20(19)30-39(3,36)37/h8-9,11-13,18,22,30H,4-7,10,14-15H2,1-3H3/t22-/m0/s1
InChIKeyBVWRYQZCFONRJL-QFIPXVFZSA-N
MW575.09 g/mol
LogP3.57
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] propanoate

[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] propanoate (PubChem CID 58029641) has the molecular formula C26H31ClN6O5S and a molecular weight of 575.09 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] propanoate.

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] propanoate
PubChem CID58029641
Molecular FormulaC26H31ClN6O5S
Molecular Weight575.09 g/mol
Exact Mass574.18
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] propanoate
SMILESCCC(=O)OC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C26H31ClN6O5S/c1-4-24(34)38-18-14-31(15-18)25-16(2)13-33-23(28-25)12-21(29-33)22-7-5-6-10-32(22)26(35)19-11-17(27)8-9-20(19)30-39(3,36)37/h8-9,11-13,18,22,30H,4-7,10,14-15H2,1-3H3/t22-/m0/s1
InChIKeyBVWRYQZCFONRJL-QFIPXVFZSA-N
XLogP3.57
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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] propanoate?
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] propanoate (CID 58029641) is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] propanoate.
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] propanoate?
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] propanoate is 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] propanoate?
The InChIKey is BVWRYQZCFONRJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31ClN6O5S/c1-4-24(34)38-18-14-31(15-18)25-16(2)13-33-23(28-25)12-21(29-33)22-7-5-6-10-32(22)26(35)19-11-17(27)8-9-20(19)30-39(3,36)37/h8-9,11-13,18,22,30H,4-7,10,14-15H2,1-3H3/t22-/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] propanoate?
[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] propanoate has a molecular weight of 575.09 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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] propanoate is sourced from PubChem (CID 58029641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).