6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

C21H24FN5O2 — CID 170630083

IUPAC6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CCNC(C)(C)[C@@H]3F)CC4)cc2o1
InChIInChI=1S/C21H24FN5O2/c1-11-24-15-10-17(28)13(9-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h8-10,16,19,23,28H,4-7H2,1-3H3/t16-,19-/m1/s1
InChIKeyNHZGPRLWNJYAGB-VQIMIIECSA-N
MW397.45 g/mol
LogP3.14
Rot. Bonds2

About 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 170630083) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
PubChem CID170630083
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CCNC(C)(C)[C@@H]3F)CC4)cc2o1
InChIInChI=1S/C21H24FN5O2/c1-11-24-15-10-17(28)13(9-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h8-10,16,19,23,28H,4-7H2,1-3H3/t16-,19-/m1/s1
InChIKeyNHZGPRLWNJYAGB-VQIMIIECSA-N
XLogP3.14
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 170630083) is 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CCNC(C)(C)[C@@H]3F)CC4)cc2o1.
What is the InChIKey of 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The InChIKey is NHZGPRLWNJYAGB-VQIMIIECSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-11-24-15-10-17(28)13(9-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h8-10,16,19,23,28H,4-7H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 397.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 170630083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).