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

C19H20N6O2 — CID 155253973

IUPAC3-[(2S,5R)-2-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]1CC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN1C(=O)CC#N
InChIInChI=1S/C19H20N6O2/c1-12-2-3-13(11-25(12)16(26)4-6-20)24-17-14-5-7-21-18(14)23-10-15(17)19-22-8-9-27-19/h5,7-10,12-13H,2-4,11H2,1H3,(H2,21,23,24)/t12-,13+/m0/s1
InChIKeyVDQPIFOHRVYIIF-QWHCGFSZSA-N
MW364.41 g/mol
LogP2.92
Rot. Bonds4

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

3-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253973) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(2S,5R)-2-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-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253973
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name3-[(2S,5R)-2-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]1CC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN1C(=O)CC#N
InChIInChI=1S/C19H20N6O2/c1-12-2-3-13(11-25(12)16(26)4-6-20)24-17-14-5-7-21-18(14)23-10-15(17)19-22-8-9-27-19/h5,7-10,12-13H,2-4,11H2,1H3,(H2,21,23,24)/t12-,13+/m0/s1
InChIKeyVDQPIFOHRVYIIF-QWHCGFSZSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2S,5R)-2-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-[(2S,5R)-2-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-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253973) is 3-[(2S,5R)-2-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-[(2S,5R)-2-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-[(2S,5R)-2-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]1CC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN1C(=O)CC#N.
What is the InChIKey of 3-[(2S,5R)-2-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 VDQPIFOHRVYIIF-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-2-3-13(11-25(12)16(26)4-6-20)24-17-14-5-7-21-18(14)23-10-15(17)19-22-8-9-27-19/h5,7-10,12-13H,2-4,11H2,1H3,(H2,21,23,24)/t12-,13+/m0/s1.
What are the key properties of 3-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(2S,5R)-2-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 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-2-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 155253973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).