tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H29FN6O3 — CID 90430115

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cn3ncccc3n2)cc1F
InChIInChI=1S/C27H29FN6O3/c1-27(2,3)37-26(36)34-20-9-8-18(12-20)24(34)25(35)31-19(14-29)11-16-6-7-17(13-21(16)28)22-15-33-23(32-22)5-4-10-30-33/h4-7,10,13,15,18-20,24H,8-9,11-12H2,1-3H3,(H,31,35)/t18-,19-,20+,24-/m0/s1
InChIKeyGCBWCASOQHTVJV-KTIHBUSBSA-N
MW504.57 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430115) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430115
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cn3ncccc3n2)cc1F
InChIInChI=1S/C27H29FN6O3/c1-27(2,3)37-26(36)34-20-9-8-18(12-20)24(34)25(35)31-19(14-29)11-16-6-7-17(13-21(16)28)22-15-33-23(32-22)5-4-10-30-33/h4-7,10,13,15,18-20,24H,8-9,11-12H2,1-3H3,(H,31,35)/t18-,19-,20+,24-/m0/s1
InChIKeyGCBWCASOQHTVJV-KTIHBUSBSA-N
XLogP3.87
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430115) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cn3ncccc3n2)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GCBWCASOQHTVJV-KTIHBUSBSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-27(2,3)37-26(36)34-20-9-8-18(12-20)24(34)25(35)31-19(14-29)11-16-6-7-17(13-21(16)28)22-15-33-23(32-22)5-4-10-30-33/h4-7,10,13,15,18-20,24H,8-9,11-12H2,1-3H3,(H,31,35)/t18-,19-,20+,24-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-b]pyridazin-2-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).