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

C19H21N7O4S — CID 155253937

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

3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253937) has the molecular formula C19H21N7O4S and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155253937
• Molecular Formula: C19H21N7O4S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.14
• IUPAC Name: 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@H]1C[C@@H](Nc2c(-c3nnc(S(C)(=O)=O)o3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
• InChI: InChI=1S/C19H21N7O4S/c1-11-7-12(10-26(9-11)15(27)3-5-20)23-16-13-4-6-21-17(13)22-8-14(16)18-24-25-19(30-18)31(2,28)29/h4,6,8,11-12H,3,7,9-10H2,1-2H3,(H2,21,22,23)/t11-,12+/m0/s1
• InChIKey: WDKWIIMUOVMMOT-NWDGAFQWSA-N
• XLogP: 1.58
• TPSA: 157.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253937) is 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3nnc(S(C)(=O)=O)o3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.

What is the InChIKey of 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is WDKWIIMUOVMMOT-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H21N7O4S/c1-11-7-12(10-26(9-11)15(27)3-5-20)23-16-13-4-6-21-17(13)22-8-14(16)18-24-25-19(30-18)31(2,28)29/h4,6,8,11-12H,3,7,9-10H2,1-2H3,(H2,21,22,23)/t11-,12+/m0/s1.

What are the key properties of 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 443.49 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).