(1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C25H28BrClF2N6O4 — CID 174143050

About (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174143050) has the molecular formula C25H28BrClF2N6O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174143050
• Molecular Formula: C25H28BrClF2N6O4
• Molecular Weight: 629.89 g/mol
• Exact Mass: 628.10
• IUPAC Name: (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: COC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O
• InChI: InChI=1S/C25H28BrClF2N6O4/c1-38-8-5-15-16-4-3-14(35(16)24(36)37)11-34(15)22-17-19(18(29)21(27)31-20(17)26)30-23(32-22)39-12-25-6-2-7-33(25)10-13(28)9-25/h5,8,13-16H,2-4,6-7,9-12H2,1H3,(H,36,37)/t13-,14-,15+,16+,25+/m1/s1
• InChIKey: FCLVIVZZVQAXJM-AHQNUNMFSA-N
• XLogP: 4.39
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174143050) is (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O.

What is the InChIKey of (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is FCLVIVZZVQAXJM-AHQNUNMFSA-N. The full InChI is InChI=1S/C25H28BrClF2N6O4/c1-38-8-5-15-16-4-3-14(35(16)24(36)37)11-34(15)22-17-19(18(29)21(27)31-20(17)26)30-23(32-22)39-12-25-6-2-7-33(25)10-13(28)9-25/h5,8,13-16H,2-4,6-7,9-12H2,1H3,(H,36,37)/t13-,14-,15+,16+,25+/m1/s1.

What are the key properties of (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 629.89 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174143050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).