benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen

C23H30ClN7O4S2 — CID 161198650

IUPACbenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H22ClN7O4S2.4H2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14;;;;/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30);4*1H
InChIKeyUURMOPWPNBNKAJ-UHFFFAOYSA-N
MW568.13 g/mol
LogP5.08
Rot. Bonds7

About benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen

benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 161198650) has the molecular formula C23H30ClN7O4S2 and a molecular weight of 568.13 g/mol. Its IUPAC name is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID161198650
Molecular FormulaC23H30ClN7O4S2
Molecular Weight568.13 g/mol
Exact Mass567.15
IUPAC Namebenzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H22ClN7O4S2.4H2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14;;;;/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30);4*1H
InChIKeyUURMOPWPNBNKAJ-UHFFFAOYSA-N
XLogP5.08
TPSA156.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen (CID 161198650) is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen is NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is UURMOPWPNBNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4S2.4H2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14;;;;/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30);4*1H.
What are the key properties of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen?
benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 568.13 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 161198650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).