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

C20H21N7O3 — CID 155253907

IUPAC2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1
InChIInChI=1S/C20H21N7O3/c1-22-19(29)15-10-25-20(30-15)14-9-24-18-13(5-7-23-18)17(14)26-12-3-2-8-27(11-12)16(28)4-6-21/h5,7,9-10,12H,2-4,8,11H2,1H3,(H,22,29)(H2,23,24,26)/t12-/m1/s1
InChIKeyVWVCUAAGNDSOKB-GFCCVEGCSA-N
MW407.43 g/mol
LogP1.89
Rot. Bonds5

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

2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155253907) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 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-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
PubChem CID155253907
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1
InChIInChI=1S/C20H21N7O3/c1-22-19(29)15-10-25-20(30-15)14-9-24-18-13(5-7-23-18)17(14)26-12-3-2-8-27(11-12)16(28)4-6-21/h5,7,9-10,12H,2-4,8,11H2,1H3,(H,22,29)(H2,23,24,26)/t12-/m1/s1
InChIKeyVWVCUAAGNDSOKB-GFCCVEGCSA-N
XLogP1.89
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-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-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide (CID 155253907) is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-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-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide is CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1.
What is the InChIKey of 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is VWVCUAAGNDSOKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-22-19(29)15-10-25-20(30-15)14-9-24-18-13(5-7-23-18)17(14)26-12-3-2-8-27(11-12)16(28)4-6-21/h5,7,9-10,12H,2-4,8,11H2,1H3,(H,22,29)(H2,23,24,26)/t12-/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-methyl-1,3-oxazole-5-carboxamide?
2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.89, 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]-N-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155253907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).