(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C20H15F6N3OS — CID 135126157

IUPAC(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C20H15F6N3OS/c21-11-2-4-16(28-7-11)15(23)6-10-1-3-14(22)12(5-10)19-9-30-17(20(24,25)26)13(19)8-31-18(27)29-19/h1-7,13,17H,8-9H2,(H2,27,29)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyZFFHULOAPNORBL-XKMNTDACSA-N
MW459.42 g/mol
LogP4.66
Rot. Bonds3

About (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126157) has the molecular formula C20H15F6N3OS and a molecular weight of 459.42 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126157
Molecular FormulaC20H15F6N3OS
Molecular Weight459.42 g/mol
Exact Mass459.08
IUPAC Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C20H15F6N3OS/c21-11-2-4-16(28-7-11)15(23)6-10-1-3-14(22)12(5-10)19-9-30-17(20(24,25)26)13(19)8-31-18(27)29-19/h1-7,13,17H,8-9H2,(H2,27,29)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyZFFHULOAPNORBL-XKMNTDACSA-N
XLogP4.66
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Related Compounds

(4aR,6S,8aS)-8a-(3-fluoro-2-pyridinyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 145974594
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-2-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343144
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(6-methyl-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343146
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343339
US10246429, Example 343
CID 126557772
US11548903, Example 131
CID 135125486
US11548903, Example 106
CID 135125556
US11548903, Example 141
CID 135126072
US11548903, Example 104
CID 135126105
US11548903, Example 138
CID 135126149
US11548903, Example 136
CID 135126161
US11548903, Example 127
CID 135126168

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126157) is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1.
What is the InChIKey of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ZFFHULOAPNORBL-XKMNTDACSA-N. The full InChI is InChI=1S/C20H15F6N3OS/c21-11-2-4-16(28-7-11)15(23)6-10-1-3-14(22)12(5-10)19-9-30-17(20(24,25)26)13(19)8-31-18(27)29-19/h1-7,13,17H,8-9H2,(H2,27,29)/b15-6-/t13-,17+,19-/m1/s1.
What are the key properties of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 459.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoro-2-pyridinyl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).