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

About (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170305414) 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-(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID	170305414
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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILES	CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2C(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-ZPYBXDDRSA-N
XLogP	4.16
TPSA	102.68 Å²
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'}

Related Compounds

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-(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170305414) is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(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-(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2C(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is BHILUAZHJMFKOO-ZPYBXDDRSA-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-(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-(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-(1-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170305414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).