1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C28H26FN7O — CID 171533576

IUPAC1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cc(F)cc4nn(C)cc34)c3cccc(C)c32)cn1
InChIInChI=1S/C28H26FN7O/c1-16-5-4-6-22-27(23-9-18(29)10-25-24(23)15-33(3)31-25)32-36(28(16)22)19-7-8-26(30-12-19)35-14-20-11-21(35)13-34(20)17(2)37/h4-10,12,15,20-21H,11,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyRRBLGYWBHYKNSR-NHCUHLMSSA-N
MW495.56 g/mol
LogP4.23
Rot. Bonds3

About 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 171533576) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID171533576
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cc(F)cc4nn(C)cc34)c3cccc(C)c32)cn1
InChIInChI=1S/C28H26FN7O/c1-16-5-4-6-22-27(23-9-18(29)10-25-24(23)15-33(3)31-25)32-36(28(16)22)19-7-8-26(30-12-19)35-14-20-11-21(35)13-34(20)17(2)37/h4-10,12,15,20-21H,11,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyRRBLGYWBHYKNSR-NHCUHLMSSA-N
XLogP4.23
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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1-[4-[4-[[8-Methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
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US9884048, Example 208
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 171533576) is 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cc(F)cc4nn(C)cc34)c3cccc(C)c32)cn1.
What is the InChIKey of 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is RRBLGYWBHYKNSR-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-16-5-4-6-22-27(23-9-18(29)10-25-24(23)15-33(3)31-25)32-36(28(16)22)19-7-8-26(30-12-19)35-14-20-11-21(35)13-34(20)17(2)37/h4-10,12,15,20-21H,11,13-14H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 495.56 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 171533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).