(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C17H16ClF4N5O4S — CID 170357216

IUPAC(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC([C@@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C17H16ClF4N5O4S/c1-32-15-24-10-7(13(28)26-15)14(25-12(18)8(10)19)31-11(17(20,21)22)9-6-3-2-5(4-23-9)27(6)16(29)30/h5-6,9,11,23H,2-4H2,1H3,(H,29,30)(H,24,26,28)/t5-,6+,9-,11?/m1/s1
InChIKeyDNWYNZGTNMPXGE-CONTYOIASA-N
MW497.86 g/mol
LogP2.62
Rot. Bonds4

About (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170357216) has the molecular formula C17H16ClF4N5O4S and a molecular weight of 497.86 g/mol. Its IUPAC name is (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170357216
Molecular FormulaC17H16ClF4N5O4S
Molecular Weight497.86 g/mol
Exact Mass497.05
IUPAC Name(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC([C@@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C17H16ClF4N5O4S/c1-32-15-24-10-7(13(28)26-15)14(25-12(18)8(10)19)31-11(17(20,21)22)9-6-3-2-5(4-23-9)27(6)16(29)30/h5-6,9,11,23H,2-4H2,1H3,(H,29,30)(H,24,26,28)/t5-,6+,9-,11?/m1/s1
InChIKeyDNWYNZGTNMPXGE-CONTYOIASA-N
XLogP2.62
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170357216) is (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CSc1nc2c(F)c(Cl)nc(OC([C@@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)C(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is DNWYNZGTNMPXGE-CONTYOIASA-N. The full InChI is InChI=1S/C17H16ClF4N5O4S/c1-32-15-24-10-7(13(28)26-15)14(25-12(18)8(10)19)31-11(17(20,21)22)9-6-3-2-5(4-23-9)27(6)16(29)30/h5-6,9,11,23H,2-4H2,1H3,(H,29,30)(H,24,26,28)/t5-,6+,9-,11?/m1/s1.
What are the key properties of (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 497.86 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170357216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).