(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

C19H18F4N4OS — CID 90069043

IUPAC(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cc(C(F)(F)F)cc(N2C[C@H]3CSC(N)=N[C@@]3(c3ccccc3F)C2)n1
InChIInChI=1S/C19H18F4N4OS/c1-28-16-7-11(19(21,22)23)6-15(25-16)27-8-12-9-29-17(24)26-18(12,10-27)13-4-2-3-5-14(13)20/h2-7,12H,8-10H2,1H3,(H2,24,26)/t12-,18-/m0/s1
InChIKeyYUCTWYFEOBPLTL-SGTLLEGYSA-N
MW426.44 g/mol
LogP3.64
Rot. Bonds3

About (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 90069043) has the molecular formula C19H18F4N4OS and a molecular weight of 426.44 g/mol. Its IUPAC name is (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID90069043
Molecular FormulaC19H18F4N4OS
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC Name(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cc(C(F)(F)F)cc(N2C[C@H]3CSC(N)=N[C@@]3(c3ccccc3F)C2)n1
InChIInChI=1S/C19H18F4N4OS/c1-28-16-7-11(19(21,22)23)6-15(25-16)27-8-12-9-29-17(24)26-18(12,10-27)13-4-2-3-5-14(13)20/h2-7,12H,8-10H2,1H3,(H2,24,26)/t12-,18-/m0/s1
InChIKeyYUCTWYFEOBPLTL-SGTLLEGYSA-N
XLogP3.64
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 90069043) is (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is COc1cc(C(F)(F)F)cc(N2C[C@H]3CSC(N)=N[C@@]3(c3ccccc3F)C2)n1.
What is the InChIKey of (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is YUCTWYFEOBPLTL-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H18F4N4OS/c1-28-16-7-11(19(21,22)23)6-15(25-16)27-8-12-9-29-17(24)26-18(12,10-27)13-4-2-3-5-14(13)20/h2-7,12H,8-10H2,1H3,(H2,24,26)/t12-,18-/m0/s1.
What are the key properties of (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 426.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90069043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).