methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate

C23H23N5O4S — CID 25226665

IUPACmethyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)nc1
InChIInChI=1S/C23H23N5O4S/c1-14(2)33(30,31)19-7-5-4-6-17(19)26-18-12-21(28-22-16(18)10-11-24-22)27-20-9-8-15(13-25-20)23(29)32-3/h4-14H,1-3H3,(H3,24,25,26,27,28)
InChIKeyVOHCAKHSWWNQJB-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.41
Rot. Bonds7

About methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate

methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate (PubChem CID 25226665) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
PubChem CID25226665
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Namemethyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)nc1
InChIInChI=1S/C23H23N5O4S/c1-14(2)33(30,31)19-7-5-4-6-17(19)26-18-12-21(28-22-16(18)10-11-24-22)27-20-9-8-15(13-25-20)23(29)32-3/h4-14H,1-3H3,(H3,24,25,26,27,28)
InChIKeyVOHCAKHSWWNQJB-UHFFFAOYSA-N
XLogP4.41
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate (CID 25226665) is methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)nc1.
What is the InChIKey of methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate?
The InChIKey is VOHCAKHSWWNQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-14(2)33(30,31)19-7-5-4-6-17(19)26-18-12-21(28-22-16(18)10-11-24-22)27-20-9-8-15(13-25-20)23(29)32-3/h4-14H,1-3H3,(H3,24,25,26,27,28).
What are the key properties of methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate?
methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 25226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).