2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C23H25ClFN7O — CID 146307737

About 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307737) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 146307737
• Molecular Formula: C23H25ClFN7O
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.18
• IUPAC Name: 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)n(C)c(=O)c34)ccc2n1
• InChI: InChI=1S/C23H25ClFN7O/c1-3-31-10-14-16(29-31)6-5-12(19(14)24)13-9-27-21-18(13)22(33)30(2)23(28-21)32-11-4-7-17(32)20(25)15(26)8-11/h5-6,9-11,15,17,20,27H,3-4,7-8,26H2,1-2H3/t11-,15-,17+,20-/m0/s1
• InChIKey: MYRJDRUWRKILSR-KJCLSZHRSA-N
• XLogP: 3.36
• TPSA: 97.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307737) is 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)n(C)c(=O)c34)ccc2n1.

What is the InChIKey of 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is MYRJDRUWRKILSR-KJCLSZHRSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-3-31-10-14-16(29-31)6-5-12(19(14)24)13-9-27-21-18(13)22(33)30(2)23(28-21)32-11-4-7-17(32)20(25)15(26)8-11/h5-6,9-11,15,17,20,27H,3-4,7-8,26H2,1-2H3/t11-,15-,17+,20-/m0/s1.

What are the key properties of 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?

2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 469.95 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).