4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide

C21H19N7O4S — CID 155599677

IUPAC4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
SMILESN#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ncc(CO)o4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H19N7O4S/c22-8-12-1-3-23-18(5-12)33(30,31)28-14-6-13(7-14)27-19-16-2-4-24-20(16)25-10-17(19)21-26-9-15(11-29)32-21/h1-5,9-10,13-14,28-29H,6-7,11H2,(H2,24,25,27)
InChIKeyHNXFHULNKVDQKC-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.90
Rot. Bonds7

About 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide

4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide (PubChem CID 155599677) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
PubChem CID155599677
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC Name4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
SMILESN#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ncc(CO)o4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H19N7O4S/c22-8-12-1-3-23-18(5-12)33(30,31)28-14-6-13(7-14)27-19-16-2-4-24-20(16)25-10-17(19)21-26-9-15(11-29)32-21/h1-5,9-10,13-14,28-29H,6-7,11H2,(H2,24,25,27)
InChIKeyHNXFHULNKVDQKC-UHFFFAOYSA-N
XLogP1.90
TPSA169.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?
The IUPAC name of 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide (CID 155599677) is 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?
The canonical SMILES for 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide is N#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ncc(CO)o4)cnc4[nH]ccc34)C2)c1.
What is the InChIKey of 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?
The InChIKey is HNXFHULNKVDQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c22-8-12-1-3-23-18(5-12)33(30,31)28-14-6-13(7-14)27-19-16-2-4-24-20(16)25-10-17(19)21-26-9-15(11-29)32-21/h1-5,9-10,13-14,28-29H,6-7,11H2,(H2,24,25,27).
What are the key properties of 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide?
4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide has a molecular weight of 465.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide is sourced from PubChem (CID 155599677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).