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

C21H22FN5O2 — CID 170630133

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4ccn([C@H]5CCNC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C21H22FN5O2/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/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m0/s1
InChIKeyDJKDXBHJPIJCMU-LPHOPBHVSA-N
MW395.44 g/mol
LogP3.90
Rot. Bonds2

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

6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 170630133) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
PubChem CID170630133
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4ccn([C@H]5CCNC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C21H22FN5O2/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/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m0/s1
InChIKeyDJKDXBHJPIJCMU-LPHOPBHVSA-N
XLogP3.90
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 170630133) is 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3cc4ccn([C@H]5CCNC(C)(C)[C@H]5F)c4nn3)cc2o1.
What is the InChIKey of 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The InChIKey is DJKDXBHJPIJCMU-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22FN5O2/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/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 395.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 170630133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).