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

C23H21N7O2S — CID 155599852

IUPAC2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)o1
InChIInChI=1S/C23H21N7O2S/c1-25-22(31)19-12-28-23(32-19)18-11-27-21-17(5-6-26-21)20(18)29-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,29)
InChIKeyUMEPRWYMBJEQAM-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.69
Rot. Bonds7

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

2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155599852) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
PubChem CID155599852
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)o1
InChIInChI=1S/C23H21N7O2S/c1-25-22(31)19-12-28-23(32-19)18-11-27-21-17(5-6-26-21)20(18)29-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,29)
InChIKeyUMEPRWYMBJEQAM-UHFFFAOYSA-N
XLogP3.69
TPSA131.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
CID 155599747
5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole
CID 167168861
4-cyano-N-[3-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599798
3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253853
3-[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253839
2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 155599744
bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167667174
3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
CID 167650875
4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599706
3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
CID 155599791
4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599789
4-[[(2S,4S)-1-[(6-cyano-3-pyridinyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167089567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (CID 155599852) is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]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-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide is CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)o1.
What is the InChIKey of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is UMEPRWYMBJEQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-25-22(31)19-12-28-23(32-19)18-11-27-21-17(5-6-26-21)20(18)29-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,29).
What are the key properties of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155599852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).