azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone

C26H28FN5O3 — CID 167368655

About azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone

azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone (PubChem CID 167368655) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone
• PubChem CID: 167368655
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone
• SMILES: O=C(c1cc2cc(O)c(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)cn3)cc2o1)N1CCC1
• InChI: InChI=1S/C26H28FN5O3/c27-25-18-5-2-15(30-18)10-20(25)32(16-3-4-16)24-13-28-19(12-29-24)17-11-22-14(8-21(17)33)9-23(35-22)26(34)31-6-1-7-31/h8-9,11-13,15-16,18,20,25,30,33H,1-7,10H2/t15-,18+,20-,25+/m0/s1
• InChIKey: UMKMYMWYNSSSDB-YKAZAZAMSA-N
• XLogP: 3.64
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone?

The IUPAC name of azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone (CID 167368655) is azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone.

What is the SMILES notation for azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone?

The canonical SMILES for azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone is O=C(c1cc2cc(O)c(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)cn3)cc2o1)N1CCC1.

What is the InChIKey of azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone?

The InChIKey is UMKMYMWYNSSSDB-YKAZAZAMSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-25-18-5-2-15(30-18)10-20(25)32(16-3-4-16)24-13-28-19(12-29-24)17-11-22-14(8-21(17)33)9-23(35-22)26(34)31-6-1-7-31/h8-9,11-13,15-16,18,20,25,30,33H,1-7,10H2/t15-,18+,20-,25+/m0/s1.

What are the key properties of azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone?

azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone has a molecular weight of 477.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 167368655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).