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

C20H24N6O — CID 155253883

IUPAC3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(CCC#N)C2)o1
InChIInChI=1S/C20H24N6O/c1-13-8-15(12-26(11-13)7-3-5-21)25-18-16-4-6-22-19(16)23-10-17(18)20-24-9-14(2)27-20/h4,6,9-10,13,15H,3,7-8,11-12H2,1-2H3,(H2,22,23,25)/t13-,15+/m0/s1
InChIKeyUYBLLWXJXQIJCO-DZGCQCFKSA-N
MW364.45 g/mol
LogP3.56
Rot. Bonds5

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

3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 155253883) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID155253883
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(CCC#N)C2)o1
InChIInChI=1S/C20H24N6O/c1-13-8-15(12-26(11-13)7-3-5-21)25-18-16-4-6-22-19(16)23-10-17(18)20-24-9-14(2)27-20/h4,6,9-10,13,15H,3,7-8,11-12H2,1-2H3,(H2,22,23,25)/t13-,15+/m0/s1
InChIKeyUYBLLWXJXQIJCO-DZGCQCFKSA-N
XLogP3.56
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 155253883) is 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(CCC#N)C2)o1.
What is the InChIKey of 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is UYBLLWXJXQIJCO-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H24N6O/c1-13-8-15(12-26(11-13)7-3-5-21)25-18-16-4-6-22-19(16)23-10-17(18)20-24-9-14(2)27-20/h4,6,9-10,13,15H,3,7-8,11-12H2,1-2H3,(H2,22,23,25)/t13-,15+/m0/s1.
What are the key properties of 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 364.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 155253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).