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

C20H21N7O2S — CID 155254032

IUPAC2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C20H21N7O2S/c1-22-19(29)15-11-30-20(26-15)14-9-24-18-13(5-7-23-18)17(14)25-12-3-2-8-27(10-12)16(28)4-6-21/h5,7,9,11-12H,2-4,8,10H2,1H3,(H,22,29)(H2,23,24,25)/t12-/m1/s1
InChIKeyNNEYRJIOGIHKMC-GFCCVEGCSA-N
MW423.50 g/mol
LogP2.36
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-thiazole-4-carboxamide

2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 155254032) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 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-thiazole-4-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-thiazole-4-carboxamide
PubChem CID155254032
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C20H21N7O2S/c1-22-19(29)15-11-30-20(26-15)14-9-24-18-13(5-7-23-18)17(14)25-12-3-2-8-27(10-12)16(28)4-6-21/h5,7,9,11-12H,2-4,8,10H2,1H3,(H,22,29)(H2,23,24,25)/t12-/m1/s1
InChIKeyNNEYRJIOGIHKMC-GFCCVEGCSA-N
XLogP2.36
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.36
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-thiazole-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-methyl-1,3-thiazole-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-methyl-1,3-thiazole-4-carboxamide (CID 155254032) is 2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-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-methyl-1,3-thiazole-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-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-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-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is NNEYRJIOGIHKMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-22-19(29)15-11-30-20(26-15)14-9-24-18-13(5-7-23-18)17(14)25-12-3-2-8-27(10-12)16(28)4-6-21/h5,7,9,11-12H,2-4,8,10H2,1H3,(H,22,29)(H2,23,24,25)/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-thiazole-4-carboxamide?
2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.36, 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-thiazole-4-carboxamide is sourced from PubChem (CID 155254032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).