tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate

C27H28ClFN4O4S — CID 118000968

IUPACtert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(Nc2cc3c(cn2)c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-17-9-10-23(22(28)11-17)31-25-13-24-21(14-30-25)18(15-32(5)26(34)37-27(2,3)4)16-33(24)38(35,36)20-8-6-7-19(29)12-20/h6-14,16H,15H2,1-5H3,(H,30,31)
InChIKeyPZKAJDJMUMXULE-UHFFFAOYSA-N
MW559.06 g/mol
LogP6.48
Rot. Bonds6

About tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate (PubChem CID 118000968) has the molecular formula C27H28ClFN4O4S and a molecular weight of 559.06 g/mol. Its IUPAC name is tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate
PubChem CID118000968
Molecular FormulaC27H28ClFN4O4S
Molecular Weight559.06 g/mol
Exact Mass558.15
IUPAC Nametert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(Nc2cc3c(cn2)c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-17-9-10-23(22(28)11-17)31-25-13-24-21(14-30-25)18(15-32(5)26(34)37-27(2,3)4)16-33(24)38(35,36)20-8-6-7-19(29)12-20/h6-14,16H,15H2,1-5H3,(H,30,31)
InChIKeyPZKAJDJMUMXULE-UHFFFAOYSA-N
XLogP6.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate (CID 118000968) is tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate is Cc1ccc(Nc2cc3c(cn2)c(CN(C)C(=O)OC(C)(C)C)cn3S(=O)(=O)c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is PZKAJDJMUMXULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4S/c1-17-9-10-23(22(28)11-17)31-25-13-24-21(14-30-25)18(15-32(5)26(34)37-27(2,3)4)16-33(24)38(35,36)20-8-6-7-19(29)12-20/h6-14,16H,15H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 559.06 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118000968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).