3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C19H20N6O2 — CID 155253940

IUPAC3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C19H20N6O2/c1-12-8-13(11-25(10-12)16(26)2-4-20)24-17-14-3-5-21-18(14)23-9-15(17)19-22-6-7-27-19/h3,5-7,9,12-13H,2,8,10-11H2,1H3,(H2,21,23,24)/t12-,13+/m1/s1
InChIKeyDVQYNGCGBYQYAN-OLZOCXBDSA-N
MW364.41 g/mol
LogP2.78
Rot. Bonds4

About 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253940) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253940
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C19H20N6O2/c1-12-8-13(11-25(10-12)16(26)2-4-20)24-17-14-3-5-21-18(14)23-9-15(17)19-22-6-7-27-19/h3,5-7,9,12-13H,2,8,10-11H2,1H3,(H2,21,23,24)/t12-,13+/m1/s1
InChIKeyDVQYNGCGBYQYAN-OLZOCXBDSA-N
XLogP2.78
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253940) is 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DVQYNGCGBYQYAN-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-8-13(11-25(10-12)16(26)2-4-20)24-17-14-3-5-21-18(14)23-9-15(17)19-22-6-7-27-19/h3,5-7,9,12-13H,2,8,10-11H2,1H3,(H2,21,23,24)/t12-,13+/m1/s1.
What are the key properties of 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 364.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).