3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine

C42H26Cl2F2N4O2S3 — CID 123380152

IUPAC3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1csc(-c2cnc3c(c2)c(-c2cccc(F)c2Cl)cn3S(=O)(=O)c2ccc(Cc3csc(-c4cnc5[nH]cc(-c6cccc(F)c6Cl)c5c4)c3)cc2)c1
InChIInChI=1S/C42H26Cl2F2N4O2S3/c1-23-12-37(53-21-23)27-16-32-34(30-5-3-7-36(46)40(30)44)20-50(42(32)49-18-27)55(51,52)28-10-8-24(9-11-28)13-25-14-38(54-22-25)26-15-31-33(19-48-41(31)47-17-26)29-4-2-6-35(45)39(29)43/h2-12,14-22H,13H2,1H3,(H,47,48)
InChIKeyNXVLBNCQTQLWMD-UHFFFAOYSA-N
MW823.80 g/mol
LogP12.42
Rot. Bonds8

About 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine

3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123380152) has the molecular formula C42H26Cl2F2N4O2S3 and a molecular weight of 823.80 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID123380152
Molecular FormulaC42H26Cl2F2N4O2S3
Molecular Weight823.80 g/mol
Exact Mass822.06
IUPAC Name3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1csc(-c2cnc3c(c2)c(-c2cccc(F)c2Cl)cn3S(=O)(=O)c2ccc(Cc3csc(-c4cnc5[nH]cc(-c6cccc(F)c6Cl)c5c4)c3)cc2)c1
InChIInChI=1S/C42H26Cl2F2N4O2S3/c1-23-12-37(53-21-23)27-16-32-34(30-5-3-7-36(46)40(30)44)20-50(42(32)49-18-27)55(51,52)28-10-8-24(9-11-28)13-25-14-38(54-22-25)26-15-31-33(19-48-41(31)47-17-26)29-4-2-6-35(45)39(29)43/h2-12,14-22H,13H2,1H3,(H,47,48)
InChIKeyNXVLBNCQTQLWMD-UHFFFAOYSA-N
XLogP12.42
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.80
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine (CID 123380152) is 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine is Cc1csc(-c2cnc3c(c2)c(-c2cccc(F)c2Cl)cn3S(=O)(=O)c2ccc(Cc3csc(-c4cnc5[nH]cc(-c6cccc(F)c6Cl)c5c4)c3)cc2)c1.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is NXVLBNCQTQLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Cl2F2N4O2S3/c1-23-12-37(53-21-23)27-16-32-34(30-5-3-7-36(46)40(30)44)20-50(42(32)49-18-27)55(51,52)28-10-8-24(9-11-28)13-25-14-38(54-22-25)26-15-31-33(19-48-41(31)47-17-26)29-4-2-6-35(45)39(29)43/h2-12,14-22H,13H2,1H3,(H,47,48).
What are the key properties of 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine?
3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 823.80 g/mol, XLogP of 12.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).