[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid

C19H17F2N3O2S — CID 68779924

IUPAC[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C19H17F2N3O2S/c20-15-6-5-11(13-4-2-8-22-16(13)21)9-14(15)19-7-1-3-12(19)10-27-17(24-19)23-18(25)26/h2,4-6,8-9,12H,1,3,7,10H2,(H,23,24)(H,25,26)/t12-,19-/m0/s1
InChIKeyGNPXIUQYHBINLJ-BUXKBTBVSA-N
MW389.43 g/mol
LogP4.39
Rot. Bonds2

About [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid

[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid (PubChem CID 68779924) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid
PubChem CID68779924
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C19H17F2N3O2S/c20-15-6-5-11(13-4-2-8-22-16(13)21)9-14(15)19-7-1-3-12(19)10-27-17(24-19)23-18(25)26/h2,4-6,8-9,12H,1,3,7,10H2,(H,23,24)(H,25,26)/t12-,19-/m0/s1
InChIKeyGNPXIUQYHBINLJ-BUXKBTBVSA-N
XLogP4.39
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid?
The IUPAC name of [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid (CID 68779924) is [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid?
The canonical SMILES for [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid is O=C(O)NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1.
What is the InChIKey of [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid?
The InChIKey is GNPXIUQYHBINLJ-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c20-15-6-5-11(13-4-2-8-22-16(13)21)9-14(15)19-7-1-3-12(19)10-27-17(24-19)23-18(25)26/h2,4-6,8-9,12H,1,3,7,10H2,(H,23,24)(H,25,26)/t12-,19-/m0/s1.
What are the key properties of [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid?
[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid has a molecular weight of 389.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid is sourced from PubChem (CID 68779924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).