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

C39H33N7O4S — CID 68996939

IUPACN-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCn1cc(-c2ccnc3c2cc(-c2cccc(NC(C)=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C39H33N7O4S/c1-3-45-25-35(37(44-45)27-17-19-30(20-18-27)43-39(48)42-29-12-6-4-7-13-29)33-21-22-40-38-34(33)24-36(28-11-10-14-31(23-28)41-26(2)47)46(38)51(49,50)32-15-8-5-9-16-32/h4-25H,3H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeyXSRBAIMZOPIJTM-UHFFFAOYSA-N
MW695.81 g/mol
LogP8.09
Rot. Bonds9

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

N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (PubChem CID 68996939) has the molecular formula C39H33N7O4S and a molecular weight of 695.81 g/mol. Its IUPAC name is N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
PubChem CID68996939
Molecular FormulaC39H33N7O4S
Molecular Weight695.81 g/mol
Exact Mass695.23
IUPAC NameN-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
SMILESCCn1cc(-c2ccnc3c2cc(-c2cccc(NC(C)=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C39H33N7O4S/c1-3-45-25-35(37(44-45)27-17-19-30(20-18-27)43-39(48)42-29-12-6-4-7-13-29)33-21-22-40-38-34(33)24-36(28-11-10-14-31(23-28)41-26(2)47)46(38)51(49,50)32-15-8-5-9-16-32/h4-25H,3H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeyXSRBAIMZOPIJTM-UHFFFAOYSA-N
XLogP8.09
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide (CID 68996939) is N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is CCn1cc(-c2ccnc3c2cc(-c2cccc(NC(C)=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
The InChIKey is XSRBAIMZOPIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N7O4S/c1-3-45-25-35(37(44-45)27-17-19-30(20-18-27)43-39(48)42-29-12-6-4-7-13-29)33-21-22-40-38-34(33)24-36(28-11-10-14-31(23-28)41-26(2)47)46(38)51(49,50)32-15-8-5-9-16-32/h4-25H,3H2,1-2H3,(H,41,47)(H2,42,43,48).
What are the key properties of N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide?
N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide has a molecular weight of 695.81 g/mol, XLogP of 8.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68996939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).