N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide

C52H62Cl2N14O8S2 — CID 155743067

IUPACN,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)C(C)C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C52H62Cl2N14O8S2/c1-30-26-67-45(24-41(59-67)43-10-6-8-18-65(43)51(71)37-22-33(53)12-14-39(37)61-77(4,73)74)57-47(30)63-20-16-35(28-63)55-49(69)32(3)50(70)56-36-17-21-64(29-36)48-31(2)27-68-46(58-48)25-42(60-68)44-11-7-9-19-66(44)52(72)38-23-34(54)13-15-40(38)62-78(5,75)76/h12-15,22-27,32,35-36,43-44,61-62H,6-11,16-21,28-29H2,1-5H3,(H,55,69)(H,56,70)
InChIKeyXVEGJLNGIPOHCE-UHFFFAOYSA-N
MW1146.20 g/mol
LogP5.90
Rot. Bonds14

About N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide

N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide (PubChem CID 155743067) has the molecular formula C52H62Cl2N14O8S2 and a molecular weight of 1146.20 g/mol. Its IUPAC name is N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide
PubChem CID155743067
Molecular FormulaC52H62Cl2N14O8S2
Molecular Weight1146.20 g/mol
Exact Mass1144.37
IUPAC NameN,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)C(C)C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C52H62Cl2N14O8S2/c1-30-26-67-45(24-41(59-67)43-10-6-8-18-65(43)51(71)37-22-33(53)12-14-39(37)61-77(4,73)74)57-47(30)63-20-16-35(28-63)55-49(69)32(3)50(70)56-36-17-21-64(29-36)48-31(2)27-68-46(58-48)25-42(60-68)44-11-7-9-19-66(44)52(72)38-23-34(54)13-15-40(38)62-78(5,75)76/h12-15,22-27,32,35-36,43-44,61-62H,6-11,16-21,28-29H2,1-5H3,(H,55,69)(H,56,70)
InChIKeyXVEGJLNGIPOHCE-UHFFFAOYSA-N
XLogP5.90
TPSA258.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.20
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide?
The IUPAC name of N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide (CID 155743067) is N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide.
What is the SMILES notation for N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide?
The canonical SMILES for N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)C(C)C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1.
What is the InChIKey of N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide?
The InChIKey is XVEGJLNGIPOHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62Cl2N14O8S2/c1-30-26-67-45(24-41(59-67)43-10-6-8-18-65(43)51(71)37-22-33(53)12-14-39(37)61-77(4,73)74)57-47(30)63-20-16-35(28-63)55-49(69)32(3)50(70)56-36-17-21-64(29-36)48-31(2)27-68-46(58-48)25-42(60-68)44-11-7-9-19-66(44)52(72)38-23-34(54)13-15-40(38)62-78(5,75)76/h12-15,22-27,32,35-36,43-44,61-62H,6-11,16-21,28-29H2,1-5H3,(H,55,69)(H,56,70).
What are the key properties of N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide?
N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide has a molecular weight of 1146.20 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-2-methylpropanediamide is sourced from PubChem (CID 155743067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).