[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

C28H30F2N6O4S — CID 126556767

IUPAC[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)N4C5COCC4COC5)[C@H]3C)c2)cn1
InChIInChI=1S/C28H30F2N6O4S/c1-5-6-40-23-11-32-22(10-33-23)21(29)8-17-7-20(24(30)34-9-17)27(3)16(2)28(4,41-26(31)35-27)25(37)36-18-12-38-14-19(36)15-39-13-18/h1,7-11,16,18-19H,6,12-15H2,2-4H3,(H2,31,35)/b21-8-/t16-,18?,19?,27-,28-/m0/s1
InChIKeyMVWXPNQLFRZACE-GCKOHDIFSA-N
MW584.65 g/mol
LogP2.79
Rot. Bonds6

About [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 126556767) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.

Molecular Properties

Compound Name[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
PubChem CID126556767
Molecular FormulaC28H30F2N6O4S
Molecular Weight584.65 g/mol
Exact Mass584.20
IUPAC Name[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESC#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)N4C5COCC4COC5)[C@H]3C)c2)cn1
InChIInChI=1S/C28H30F2N6O4S/c1-5-6-40-23-11-32-22(10-33-23)21(29)8-17-7-20(24(30)34-9-17)27(3)16(2)28(4,41-26(31)35-27)25(37)36-18-12-38-14-19(36)15-39-13-18/h1,7-11,16,18-19H,6,12-15H2,2-4H3,(H2,31,35)/b21-8-/t16-,18?,19?,27-,28-/m0/s1
InChIKeyMVWXPNQLFRZACE-GCKOHDIFSA-N
XLogP2.79
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The IUPAC name of [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 126556767) is [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.
What is the SMILES notation for [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The canonical SMILES for [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is C#CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)N4C5COCC4COC5)[C@H]3C)c2)cn1.
What is the InChIKey of [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The InChIKey is MVWXPNQLFRZACE-GCKOHDIFSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-5-6-40-23-11-32-22(10-33-23)21(29)8-17-7-20(24(30)34-9-17)27(3)16(2)28(4,41-26(31)35-27)25(37)36-18-12-38-14-19(36)15-39-13-18/h1,7-11,16,18-19H,6,12-15H2,2-4H3,(H2,31,35)/b21-8-/t16-,18?,19?,27-,28-/m0/s1.
What are the key properties of [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 584.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 126556767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).