2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

C21H23N7O3 — CID 155253799

IUPAC2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCNC(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CC[C@H](C)N(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H23N7O3/c1-12-3-4-13(10-28(12)17(29)5-7-22)26-18-14-6-8-24-19(14)25-9-15(18)21-27-16(11-31-21)20(30)23-2/h6,8-9,11-13H,3-5,10H2,1-2H3,(H,23,30)(H2,24,25,26)/t12-,13+/m0/s1
InChIKeyURFBVHRKWLPCMT-QWHCGFSZSA-N
MW421.46 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 155253799) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID155253799
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCNC(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CC[C@H](C)N(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H23N7O3/c1-12-3-4-13(10-28(12)17(29)5-7-22)26-18-14-6-8-24-19(14)25-9-15(18)21-27-16(11-31-21)20(30)23-2/h6,8-9,11-13H,3-5,10H2,1-2H3,(H,23,30)(H2,24,25,26)/t12-,13+/m0/s1
InChIKeyURFBVHRKWLPCMT-QWHCGFSZSA-N
XLogP2.28
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (CID 155253799) is 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is CNC(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@@H]2CC[C@H](C)N(C(=O)CC#N)C2)n1.
What is the InChIKey of 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is URFBVHRKWLPCMT-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-12-3-4-13(10-28(12)17(29)5-7-22)26-18-14-6-8-24-19(14)25-9-15(18)21-27-16(11-31-21)20(30)23-2/h6,8-9,11-13H,3-5,10H2,1-2H3,(H,23,30)(H2,24,25,26)/t12-,13+/m0/s1.
What are the key properties of 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155253799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).