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

C20H22N6O4S — CID 155254010

IUPAC3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-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(-c3nc(S(C)(=O)=O)co3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C20H22N6O4S/c1-12-7-13(10-26(9-12)17(27)3-5-21)24-18-14-4-6-22-19(14)23-8-15(18)20-25-16(11-30-20)31(2,28)29/h4,6,8,11-13H,3,7,9-10H2,1-2H3,(H2,22,23,24)/t12-,13+/m0/s1
InChIKeyVYUUJYBYSIYIBB-QWHCGFSZSA-N
MW442.50 g/mol
LogP2.18
Rot. Bonds5

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

3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155254010) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155254010
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-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(-c3nc(S(C)(=O)=O)co3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C20H22N6O4S/c1-12-7-13(10-26(9-12)17(27)3-5-21)24-18-14-4-6-22-19(14)23-8-15(18)20-25-16(11-30-20)31(2,28)29/h4,6,8,11-13H,3,7,9-10H2,1-2H3,(H2,22,23,24)/t12-,13+/m0/s1
InChIKeyVYUUJYBYSIYIBB-QWHCGFSZSA-N
XLogP2.18
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-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-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-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-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155254010) is 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-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-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-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-(4-methylsulfonyl-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(-c3nc(S(C)(=O)=O)co3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is VYUUJYBYSIYIBB-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-12-7-13(10-26(9-12)17(27)3-5-21)24-18-14-4-6-22-19(14)23-8-15(18)20-25-16(11-30-20)31(2,28)29/h4,6,8,11-13H,3,7,9-10H2,1-2H3,(H2,22,23,24)/t12-,13+/m0/s1.
What are the key properties of 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 442.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155254010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).