(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C21H17F2N5O3S — CID 126555022

IUPAC(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)O)C[C@H]43)c2)cn1
InChIInChI=1S/C21H17F2N5O3S/c1-3-4-31-16-10-25-14(9-26-16)13(22)6-11-5-12(17(23)27-8-11)20(2)15-7-21(15,18(29)30)32-19(24)28-20/h1,5-6,8-10,15H,4,7H2,2H3,(H2,24,28)(H,29,30)/b13-6-/t15-,20+,21-/m0/s1
InChIKeyGZOBJDKSMWPUCB-PJHMGBBRSA-N
MW457.46 g/mol
LogP2.61
Rot. Bonds6

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 126555022) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
PubChem CID126555022
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)O)C[C@H]43)c2)cn1
InChIInChI=1S/C21H17F2N5O3S/c1-3-4-31-16-10-25-14(9-26-16)13(22)6-11-5-12(17(23)27-8-11)20(2)15-7-21(15,18(29)30)32-19(24)28-20/h1,5-6,8-10,15H,4,7H2,2H3,(H2,24,28)(H,29,30)/b13-6-/t15-,20+,21-/m0/s1
InChIKeyGZOBJDKSMWPUCB-PJHMGBBRSA-N
XLogP2.61
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-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

Related Compounds

US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 295
CID 135285417
US10246429, Example 289
CID 135285422
US10246429, Example 282
CID 126524435
US10246429, Example 234
CID 126524744
US10246429, Example 253
CID 126555248
US10246429, Example 263
CID 126555289
US10246429, Example 239
CID 126556757
US10246429, Example 301
CID 126557059
US10246429, Example 294
CID 126557639
US10246429, Example 262
CID 135285388

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 126555022) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is C#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)O)C[C@H]43)c2)cn1.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The InChIKey is GZOBJDKSMWPUCB-PJHMGBBRSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-3-4-31-16-10-25-14(9-26-16)13(22)6-11-5-12(17(23)27-8-11)20(2)15-7-21(15,18(29)30)32-19(24)28-20/h1,5-6,8-10,15H,4,7H2,2H3,(H2,24,28)(H,29,30)/b13-6-/t15-,20+,21-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 126555022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).