[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone

C17H24N6O2 — CID 167753963

IUPAC[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone
SMILESCC(C)Oc1cnccc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1
InChIInChI=1S/C17H24N6O2/c1-12(2)25-16-9-18-6-5-13(16)17(24)22-10-14(21(3)4)15(11-22)23-8-7-19-20-23/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyIUCYLSUHKGITOU-CABCVRRESA-N
MW344.42 g/mol
LogP1.09
Rot. Bonds5

About [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone

[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone (PubChem CID 167753963) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone
PubChem CID167753963
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone
SMILESCC(C)Oc1cnccc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1
InChIInChI=1S/C17H24N6O2/c1-12(2)25-16-9-18-6-5-13(16)17(24)22-10-14(21(3)4)15(11-22)23-8-7-19-20-23/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyIUCYLSUHKGITOU-CABCVRRESA-N
XLogP1.09
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone (CID 167753963) is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone is CC(C)Oc1cnccc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone?
The InChIKey is IUCYLSUHKGITOU-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(2)25-16-9-18-6-5-13(16)17(24)22-10-14(21(3)4)15(11-22)23-8-7-19-20-23/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone?
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone has a molecular weight of 344.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone is sourced from PubChem (CID 167753963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).