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

C19H19N7O3 — CID 155253812

IUPAC2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3nc(C(N)=O)co3)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H19N7O3/c20-5-3-15(27)26-7-1-2-11(9-26)24-16-12-4-6-22-18(12)23-8-13(16)19-25-14(10-29-19)17(21)28/h4,6,8,10-11H,1-3,7,9H2,(H2,21,28)(H2,22,23,24)/t11-/m1/s1
InChIKeyCOJQFZGXCNNRQJ-LLVKDONJSA-N
MW393.41 g/mol
LogP1.63
Rot. Bonds5

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

2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 155253812) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-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]-1,3-oxazole-4-carboxamide
PubChem CID155253812
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3nc(C(N)=O)co3)cnc3[nH]ccc23)C1
InChIInChI=1S/C19H19N7O3/c20-5-3-15(27)26-7-1-2-11(9-26)24-16-12-4-6-22-18(12)23-8-13(16)19-25-14(10-29-19)17(21)28/h4,6,8,10-11H,1-3,7,9H2,(H2,21,28)(H2,22,23,24)/t11-/m1/s1
InChIKeyCOJQFZGXCNNRQJ-LLVKDONJSA-N
XLogP1.63
TPSA153.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-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]-1,3-oxazole-4-carboxamide (CID 155253812) is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-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]-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]-1,3-oxazole-4-carboxamide is N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nc(C(N)=O)co3)cnc3[nH]ccc23)C1.
What is the InChIKey of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is COJQFZGXCNNRQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19N7O3/c20-5-3-15(27)26-7-1-2-11(9-26)24-16-12-4-6-22-18(12)23-8-13(16)19-25-14(10-29-19)17(21)28/h4,6,8,10-11H,1-3,7,9H2,(H2,21,28)(H2,22,23,24)/t11-/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]-1,3-oxazole-4-carboxamide?
2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 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]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155253812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).