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

C22H22FN5O3 — CID 175988221

IUPAC[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
SMILESCc1nc2cc(OC=O)c(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)cc2o1
InChIInChI=1S/C22H22FN5O3/c1-12-25-16-10-18(30-11-29)14(9-19(16)31-12)15-8-13-5-7-28(21(13)27-26-15)17-4-6-24-22(2,3)20(17)23/h5,7-11,17,20,24H,4,6H2,1-3H3/t17-,20-/m1/s1
InChIKeyGFUHTWWNCLGASA-YLJYHZDGSA-N
MW423.45 g/mol
LogP3.73
Rot. Bonds4

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

[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate (PubChem CID 175988221) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate.

Molecular Properties

Compound Name[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
PubChem CID175988221
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
SMILESCc1nc2cc(OC=O)c(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)cc2o1
InChIInChI=1S/C22H22FN5O3/c1-12-25-16-10-18(30-11-29)14(9-19(16)31-12)15-8-13-5-7-28(21(13)27-26-15)17-4-6-24-22(2,3)20(17)23/h5,7-11,17,20,24H,4,6H2,1-3H3/t17-,20-/m1/s1
InChIKeyGFUHTWWNCLGASA-YLJYHZDGSA-N
XLogP3.73
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?
The IUPAC name of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate (CID 175988221) is [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate.
What is the SMILES notation for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?
The canonical SMILES for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate is Cc1nc2cc(OC=O)c(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)cc2o1.
What is the InChIKey of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?
The InChIKey is GFUHTWWNCLGASA-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-12-25-16-10-18(30-11-29)14(9-19(16)31-12)15-8-13-5-7-28(21(13)27-26-15)17-4-6-24-22(2,3)20(17)23/h5,7-11,17,20,24H,4,6H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?
[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate has a molecular weight of 423.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate is sourced from PubChem (CID 175988221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).