6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile

C20H25N5O — CID 167119983

IUPAC6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(O)N[C@@H]2CCN(c3ccc(C#N)nn3)C2)cc1
InChIInChI=1S/C20H25N5O/c1-14(2)16-5-3-15(4-6-16)11-20(26)22-18-9-10-25(13-18)19-8-7-17(12-21)23-24-19/h3-8,14,18,20,22,26H,9-11,13H2,1-2H3/t18-,20?/m1/s1
InChIKeyGCLQWIWOPRTNFO-QSVWIEALSA-N
MW351.45 g/mol
LogP2.20
Rot. Bonds6

About 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 167119983) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
PubChem CID167119983
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(O)N[C@@H]2CCN(c3ccc(C#N)nn3)C2)cc1
InChIInChI=1S/C20H25N5O/c1-14(2)16-5-3-15(4-6-16)11-20(26)22-18-9-10-25(13-18)19-8-7-17(12-21)23-24-19/h3-8,14,18,20,22,26H,9-11,13H2,1-2H3/t18-,20?/m1/s1
InChIKeyGCLQWIWOPRTNFO-QSVWIEALSA-N
XLogP2.20
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 167119983) is 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile is CC(C)c1ccc(CC(O)N[C@@H]2CCN(c3ccc(C#N)nn3)C2)cc1.
What is the InChIKey of 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is GCLQWIWOPRTNFO-QSVWIEALSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14(2)16-5-3-15(4-6-16)11-20(26)22-18-9-10-25(13-18)19-8-7-17(12-21)23-24-19/h3-8,14,18,20,22,26H,9-11,13H2,1-2H3/t18-,20?/m1/s1.
What are the key properties of 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile?
6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 167119983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).