(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C19H22BrClFN5O3S — CID 170305412

About (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170305412) has the molecular formula C19H22BrClFN5O3S and a molecular weight of 534.84 g/mol. Its IUPAC name is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 170305412
• Molecular Formula: C19H22BrClFN5O3S
• Molecular Weight: 534.84 g/mol
• Exact Mass: 533.03
• IUPAC Name: (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@@H](O)CC)N3C(=O)O)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C19H22BrClFN5O3S/c1-3-10(28)14-9-6-5-8(27(9)19(29)30)7-26(14)17-11-13(23-18(25-17)31-4-2)12(22)16(21)24-15(11)20/h8-10,14,28H,3-7H2,1-2H3,(H,29,30)/t8-,9+,10+,14+/m1/s1
• InChIKey: BHILUAZHJMFKOO-YCWTYVPXSA-N
• XLogP: 4.16
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.84
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170305412) is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@@H](O)CC)N3C(=O)O)c2c(Br)nc(Cl)c(F)c2n1.

What is the InChIKey of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is BHILUAZHJMFKOO-YCWTYVPXSA-N. The full InChI is InChI=1S/C19H22BrClFN5O3S/c1-3-10(28)14-9-6-5-8(27(9)19(29)30)7-26(14)17-11-13(23-18(25-17)31-4-2)12(22)16(21)24-15(11)20/h8-10,14,28H,3-7H2,1-2H3,(H,29,30)/t8-,9+,10+,14+/m1/s1.

What are the key properties of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 534.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170305412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).