N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide

C39H41N7O4S — CID 68995203

IUPACN-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN(CCO)Cc1ccc(-c2cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N5CCCC5)cc4)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H41N7O4S/c1-3-44(23-24-47)26-28-11-13-29(14-12-28)36-25-34-33(19-20-40-38(34)46(36)51(49,50)32-9-5-4-6-10-32)35-27-43(2)42-37(35)30-15-17-31(18-16-30)41-39(48)45-21-7-8-22-45/h4-6,9-20,25,27,47H,3,7-8,21-24,26H2,1-2H3,(H,41,48)
InChIKeyAUOUQXSAYJXYDU-UHFFFAOYSA-N
MW703.87 g/mol
LogP6.45
Rot. Bonds11

About N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide

N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 68995203) has the molecular formula C39H41N7O4S and a molecular weight of 703.87 g/mol. Its IUPAC name is N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID68995203
Molecular FormulaC39H41N7O4S
Molecular Weight703.87 g/mol
Exact Mass703.29
IUPAC NameN-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN(CCO)Cc1ccc(-c2cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N5CCCC5)cc4)ccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H41N7O4S/c1-3-44(23-24-47)26-28-11-13-29(14-12-28)36-25-34-33(19-20-40-38(34)46(36)51(49,50)32-9-5-4-6-10-32)35-27-43(2)42-37(35)30-15-17-31(18-16-30)41-39(48)45-21-7-8-22-45/h4-6,9-20,25,27,47H,3,7-8,21-24,26H2,1-2H3,(H,41,48)
InChIKeyAUOUQXSAYJXYDU-UHFFFAOYSA-N
XLogP6.45
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide (CID 68995203) is N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide is CCN(CCO)Cc1ccc(-c2cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N5CCCC5)cc4)ccnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is AUOUQXSAYJXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O4S/c1-3-44(23-24-47)26-28-11-13-29(14-12-28)36-25-34-33(19-20-40-38(34)46(36)51(49,50)32-9-5-4-6-10-32)35-27-43(2)42-37(35)30-15-17-31(18-16-30)41-39(48)45-21-7-8-22-45/h4-6,9-20,25,27,47H,3,7-8,21-24,26H2,1-2H3,(H,41,48).
What are the key properties of N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide?
N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 703.87 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(benzenesulfonyl)-2-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 68995203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).