5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole

C25H28N6O2 — CID 164565920

IUPAC5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole
SMILESCOc1cc(-c2n[nH]c3ccc(O[C@H](C)c4c(C)cnnc4C)cc23)cnc1N1CCCC1
InChIInChI=1S/C25H28N6O2/c1-15-13-27-28-16(2)23(15)17(3)33-19-7-8-21-20(12-19)24(30-29-21)18-11-22(32-4)25(26-14-18)31-9-5-6-10-31/h7-8,11-14,17H,5-6,9-10H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyKWBULXVEISPYAP-QGZVFWFLSA-N
MW444.54 g/mol
LogP4.78
Rot. Bonds6

About 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole

5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole (PubChem CID 164565920) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole
PubChem CID164565920
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole
SMILESCOc1cc(-c2n[nH]c3ccc(O[C@H](C)c4c(C)cnnc4C)cc23)cnc1N1CCCC1
InChIInChI=1S/C25H28N6O2/c1-15-13-27-28-16(2)23(15)17(3)33-19-7-8-21-20(12-19)24(30-29-21)18-11-22(32-4)25(26-14-18)31-9-5-6-10-31/h7-8,11-14,17H,5-6,9-10H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyKWBULXVEISPYAP-QGZVFWFLSA-N
XLogP4.78
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole (CID 164565920) is 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole is COc1cc(-c2n[nH]c3ccc(O[C@H](C)c4c(C)cnnc4C)cc23)cnc1N1CCCC1.
What is the InChIKey of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole?
The InChIKey is KWBULXVEISPYAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-13-27-28-16(2)23(15)17(3)33-19-7-8-21-20(12-19)24(30-29-21)18-11-22(32-4)25(26-14-18)31-9-5-6-10-31/h7-8,11-14,17H,5-6,9-10H2,1-4H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole?
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole has a molecular weight of 444.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 164565920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).