N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide

C35H33N7O4S — CID 90703597

IUPACN-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)cc1
InChIInChI=1S/C35H33N7O4S/c1-4-36-35(44)39-25-16-14-23(15-17-25)33-29(21-42(5-2)41-33)32-28-19-30(24-10-9-11-26(18-24)38-22(3)43)40-34(28)37-20-31(32)47(45,46)27-12-7-6-8-13-27/h6-21H,4-5H2,1-3H3,(H,37,40)(H,38,43)(H2,36,39,44)
InChIKeyIONANNCVFHNODM-UHFFFAOYSA-N
MW647.76 g/mol
LogP6.71
Rot. Bonds9

About N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide

N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (PubChem CID 90703597) has the molecular formula C35H33N7O4S and a molecular weight of 647.76 g/mol. Its IUPAC name is N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
PubChem CID90703597
Molecular FormulaC35H33N7O4S
Molecular Weight647.76 g/mol
Exact Mass647.23
IUPAC NameN-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)cc1
InChIInChI=1S/C35H33N7O4S/c1-4-36-35(44)39-25-16-14-23(15-17-25)33-29(21-42(5-2)41-33)32-28-19-30(24-10-9-11-26(18-24)38-22(3)43)40-34(28)37-20-31(32)47(45,46)27-12-7-6-8-13-27/h6-21H,4-5H2,1-3H3,(H,37,40)(H,38,43)(H2,36,39,44)
InChIKeyIONANNCVFHNODM-UHFFFAOYSA-N
XLogP6.71
TPSA150.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide with MolForge

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Related Compounds

Gsk-1070916
CID 46885626
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-phenylurea
CID 16678105
4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24815963
N-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl]phenyl}-N'-ethylurea
CID 24815964
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815966
4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24816055
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24995525
1-cyclohexyl-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587528
1-benzyl-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587529
1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
CID 46237141

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (CID 90703597) is N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2c(S(=O)(=O)c3ccccc3)cnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)cc1.
What is the InChIKey of N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The InChIKey is IONANNCVFHNODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O4S/c1-4-36-35(44)39-25-16-14-23(15-17-25)33-29(21-42(5-2)41-33)32-28-19-30(24-10-9-11-26(18-24)38-22(3)43)40-34(28)37-20-31(32)47(45,46)27-12-7-6-8-13-27/h6-21H,4-5H2,1-3H3,(H,37,40)(H,38,43)(H2,36,39,44).
What are the key properties of N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide has a molecular weight of 647.76 g/mol, XLogP of 6.71, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 90703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).