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

C29H36ClN7O5S — CID 58029824

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)-1-methylpyrrolidine-2-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2C)C1
InChIInChI=1S/C29H36ClN7O5S/c1-18-15-37-26(31-27(18)35-16-20(17-35)42-29(39)25-8-6-11-34(25)2)14-23(32-37)24-7-4-5-12-36(24)28(38)21-13-19(30)9-10-22(21)33-43(3,40)41/h9-10,13-15,20,24-25,33H,4-8,11-12,16-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyVPNUOIFQZCCACT-DQEYMECFSA-N
MW630.17 g/mol
LogP3.26
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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-2-carboxylate (PubChem CID 58029824) has the molecular formula C29H36ClN7O5S and a molecular weight of 630.17 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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-2-carboxylate
PubChem CID58029824
Molecular FormulaC29H36ClN7O5S
Molecular Weight630.17 g/mol
Exact Mass629.22
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)-1-methylpyrrolidine-2-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2C)C1
InChIInChI=1S/C29H36ClN7O5S/c1-18-15-37-26(31-27(18)35-16-20(17-35)42-29(39)25-8-6-11-34(25)2)14-23(32-37)24-7-4-5-12-36(24)28(38)21-13-19(30)9-10-22(21)33-43(3,40)41/h9-10,13-15,20,24-25,33H,4-8,11-12,16-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyVPNUOIFQZCCACT-DQEYMECFSA-N
XLogP3.26
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-2-carboxylate (CID 58029824) 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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-2-carboxylate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H]2CCCN2C)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)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is VPNUOIFQZCCACT-DQEYMECFSA-N. The full InChI is InChI=1S/C29H36ClN7O5S/c1-18-15-37-26(31-27(18)35-16-20(17-35)42-29(39)25-8-6-11-34(25)2)14-23(32-37)24-7-4-5-12-36(24)28(38)21-13-19(30)9-10-22(21)33-43(3,40)41/h9-10,13-15,20,24-25,33H,4-8,11-12,16-17H2,1-3H3/t24-,25-/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)-1-methylpyrrolidine-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)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 630.17 g/mol, XLogP of 3.26, 7 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] (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58029824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).