benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen

C27H36ClN7O4S2 — CID 158947822

IUPACbenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30ClN7O4S2.3H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);3*1H
InChIKeyJLASXCWBBYRAFF-UHFFFAOYSA-N
MW622.22 g/mol
LogP6.27
Rot. Bonds8

About benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen

benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 158947822) has the molecular formula C27H36ClN7O4S2 and a molecular weight of 622.22 g/mol. Its IUPAC name is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID158947822
Molecular FormulaC27H36ClN7O4S2
Molecular Weight622.22 g/mol
Exact Mass621.20
IUPAC Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30ClN7O4S2.3H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);3*1H
InChIKeyJLASXCWBBYRAFF-UHFFFAOYSA-N
XLogP6.27
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.22
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen 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 benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen (CID 158947822) is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].
What is the InChIKey of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is JLASXCWBBYRAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4S2.3H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);3*1H.
What are the key properties of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 622.22 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 158947822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).