4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

C26H27F2N5O2 — CID 166586388

IUPAC4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)cc1=O
InChIInChI=1S/C26H27F2N5O2/c1-32-9-8-14(10-25(32)35)17-13-23(34)18(12-19(17)27)20-6-7-24(31-30-20)33(16-3-4-16)22-11-15-2-5-21(29-15)26(22)28/h6-10,12-13,15-16,21-22,26,29,34H,2-5,11H2,1H3/t15-,21+,22?,26?/m1/s1
InChIKeyMZKJQUHYIWDVMV-ASUHIVCISA-N
MW479.53 g/mol
LogP3.55
Rot. Bonds5

About 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 166586388) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID166586388
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)cc1=O
InChIInChI=1S/C26H27F2N5O2/c1-32-9-8-14(10-25(32)35)17-13-23(34)18(12-19(17)27)20-6-7-24(31-30-20)33(16-3-4-16)22-11-15-2-5-21(29-15)26(22)28/h6-10,12-13,15-16,21-22,26,29,34H,2-5,11H2,1H3/t15-,21+,22?,26?/m1/s1
InChIKeyMZKJQUHYIWDVMV-ASUHIVCISA-N
XLogP3.55
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (CID 166586388) is 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)cc1=O.
What is the InChIKey of 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is MZKJQUHYIWDVMV-ASUHIVCISA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-32-9-8-14(10-25(32)35)17-13-23(34)18(12-19(17)27)20-6-7-24(31-30-20)33(16-3-4-16)22-11-15-2-5-21(29-15)26(22)28/h6-10,12-13,15-16,21-22,26,29,34H,2-5,11H2,1H3/t15-,21+,22?,26?/m1/s1.
What are the key properties of 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 479.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166586388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).