N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide

C21H26N6O — CID 139547772

IUPACN-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCN[C@@H]1CN(c2ccc(C#N)nn2)C[C@H]1NC(=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N6O/c1-14(2)16-6-4-15(5-7-16)10-21(28)24-19-13-27(12-18(19)23-3)20-9-8-17(11-22)25-26-20/h4-9,14,18-19,23H,10,12-13H2,1-3H3,(H,24,28)/t18-,19-/m1/s1
InChIKeyIRMLIZFJDKBERJ-RTBURBONSA-N
MW378.48 g/mol
LogP1.61
Rot. Bonds6

About N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide

N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 139547772) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID139547772
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCN[C@@H]1CN(c2ccc(C#N)nn2)C[C@H]1NC(=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N6O/c1-14(2)16-6-4-15(5-7-16)10-21(28)24-19-13-27(12-18(19)23-3)20-9-8-17(11-22)25-26-20/h4-9,14,18-19,23H,10,12-13H2,1-3H3,(H,24,28)/t18-,19-/m1/s1
InChIKeyIRMLIZFJDKBERJ-RTBURBONSA-N
XLogP1.61
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide (CID 139547772) is N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide is CN[C@@H]1CN(c2ccc(C#N)nn2)C[C@H]1NC(=O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is IRMLIZFJDKBERJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)16-6-4-15(5-7-16)10-21(28)24-19-13-27(12-18(19)23-3)20-9-8-17(11-22)25-26-20/h4-9,14,18-19,23H,10,12-13H2,1-3H3,(H,24,28)/t18-,19-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide?
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 378.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 139547772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).