2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide

C21H23N7O3 — CID 155253930

IUPAC2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide
SMILESCN(C)C(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H23N7O3/c1-27(2)21(30)16-12-31-20(26-16)15-10-24-19-14(6-8-23-19)18(15)25-13-4-3-9-28(11-13)17(29)5-7-22/h6,8,10,12-13H,3-5,9,11H2,1-2H3,(H2,23,24,25)/t13-/m1/s1
InChIKeyNNKXNTWGXLZUGX-CYBMUJFWSA-N
MW421.46 g/mol
LogP2.24
Rot. Bonds5

About 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide

2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 155253930) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide
PubChem CID155253930
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide
SMILESCN(C)C(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H23N7O3/c1-27(2)21(30)16-12-31-20(26-16)15-10-24-19-14(6-8-23-19)18(15)25-13-4-3-9-28(11-13)17(29)5-7-22/h6,8,10,12-13H,3-5,9,11H2,1-2H3,(H2,23,24,25)/t13-/m1/s1
InChIKeyNNKXNTWGXLZUGX-CYBMUJFWSA-N
XLogP2.24
TPSA131.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide (CID 155253930) is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide is CN(C)C(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1.
What is the InChIKey of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is NNKXNTWGXLZUGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-27(2)21(30)16-12-31-20(26-16)15-10-24-19-14(6-8-23-19)18(15)25-13-4-3-9-28(11-13)17(29)5-7-22/h6,8,10,12-13H,3-5,9,11H2,1-2H3,(H2,23,24,25)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide?
2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155253930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).