3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile

C31H44N8O2 — CID 156541808

IUPAC3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile
SMILESCC(C)Nc1cccn([C@@H]2CC(C3CN(CCC#N)C[C@@H]3n3cccc(NC(C)C)c3=O)CN(CCC#N)C2)c1=O
InChIInChI=1S/C31H44N8O2/c1-22(2)34-27-9-5-15-38(30(27)40)25-17-24(18-36(19-25)13-7-11-32)26-20-37(14-8-12-33)21-29(26)39-16-6-10-28(31(39)41)35-23(3)4/h5-6,9-10,15-16,22-26,29,34-35H,7-8,13-14,17-21H2,1-4H3/t24?,25-,26?,29+/m1/s1
InChIKeyXHQPOBOXAPARBT-PHGBZEAUSA-N
MW560.75 g/mol
LogP3.51
Rot. Bonds11

About 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile

3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile (PubChem CID 156541808) has the molecular formula C31H44N8O2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile
PubChem CID156541808
Molecular FormulaC31H44N8O2
Molecular Weight560.75 g/mol
Exact Mass560.36
IUPAC Name3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile
SMILESCC(C)Nc1cccn([C@@H]2CC(C3CN(CCC#N)C[C@@H]3n3cccc(NC(C)C)c3=O)CN(CCC#N)C2)c1=O
InChIInChI=1S/C31H44N8O2/c1-22(2)34-27-9-5-15-38(30(27)40)25-17-24(18-36(19-25)13-7-11-32)26-20-37(14-8-12-33)21-29(26)39-16-6-10-28(31(39)41)35-23(3)4/h5-6,9-10,15-16,22-26,29,34-35H,7-8,13-14,17-21H2,1-4H3/t24?,25-,26?,29+/m1/s1
InChIKeyXHQPOBOXAPARBT-PHGBZEAUSA-N
XLogP3.51
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.75
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile (CID 156541808) is 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile is CC(C)Nc1cccn([C@@H]2CC(C3CN(CCC#N)C[C@@H]3n3cccc(NC(C)C)c3=O)CN(CCC#N)C2)c1=O.
What is the InChIKey of 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile?
The InChIKey is XHQPOBOXAPARBT-PHGBZEAUSA-N. The full InChI is InChI=1S/C31H44N8O2/c1-22(2)34-27-9-5-15-38(30(27)40)25-17-24(18-36(19-25)13-7-11-32)26-20-37(14-8-12-33)21-29(26)39-16-6-10-28(31(39)41)35-23(3)4/h5-6,9-10,15-16,22-26,29,34-35H,7-8,13-14,17-21H2,1-4H3/t24?,25-,26?,29+/m1/s1.
What are the key properties of 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile?
3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile has a molecular weight of 560.75 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-3-[(4R)-1-(2-cyanoethyl)-4-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]pyrrolidin-3-yl]-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 156541808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).