2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide

C23H21N7O4S — CID 167542181

IUPAC2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C23H21N7O4S/c1-25-22(31)18-11-29-23(34-18)17-10-28-21-16(3-5-27-21)20(17)30-15-6-14(7-15)12-35(32,33)19-8-13(9-24)2-4-26-19/h2-5,8,10-11,14-15H,6-7,12H2,1H3,(H,25,31)(H2,27,28,30)
InChIKeyBIKJHDOODZONMQ-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.51
Rot. Bonds7

About 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide

2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (PubChem CID 167542181) has the molecular formula C23H21N7O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
PubChem CID167542181
Molecular FormulaC23H21N7O4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C23H21N7O4S/c1-25-22(31)18-11-29-23(34-18)17-10-28-21-16(3-5-27-21)20(17)30-15-6-14(7-15)12-35(32,33)19-8-13(9-24)2-4-26-19/h2-5,8,10-11,14-15H,6-7,12H2,1H3,(H,25,31)(H2,27,28,30)
InChIKeyBIKJHDOODZONMQ-UHFFFAOYSA-N
XLogP2.51
TPSA166.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide 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 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (CID 167542181) is 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide is CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.
What is the InChIKey of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is BIKJHDOODZONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S/c1-25-22(31)18-11-29-23(34-18)17-10-28-21-16(3-5-27-21)20(17)30-15-6-14(7-15)12-35(32,33)19-8-13(9-24)2-4-26-19/h2-5,8,10-11,14-15H,6-7,12H2,1H3,(H,25,31)(H2,27,28,30).
What are the key properties of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 167542181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).