[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol

C18H19F2N5O4S — CID 123677529

IUPAC[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol
SMILESCN1C(N)=NC2(c3cc(NC(O)c4ccc(F)cn4)ccc3F)COCC2S1(=O)=O
InChIInChI=1S/C18H19F2N5O4S/c1-25-17(21)24-18(9-29-8-15(18)30(25,27)28)12-6-11(3-4-13(12)20)23-16(26)14-5-2-10(19)7-22-14/h2-7,15-16,23,26H,8-9H2,1H3,(H2,21,24)
InChIKeyBFNCKWSNMRORPE-UHFFFAOYSA-N
MW439.44 g/mol
LogP0.65
Rot. Bonds4

About [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol

[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol (PubChem CID 123677529) has the molecular formula C18H19F2N5O4S and a molecular weight of 439.44 g/mol. Its IUPAC name is [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol.

Molecular Properties

Compound Name[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol
PubChem CID123677529
Molecular FormulaC18H19F2N5O4S
Molecular Weight439.44 g/mol
Exact Mass439.11
IUPAC Name[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol
SMILESCN1C(N)=NC2(c3cc(NC(O)c4ccc(F)cn4)ccc3F)COCC2S1(=O)=O
InChIInChI=1S/C18H19F2N5O4S/c1-25-17(21)24-18(9-29-8-15(18)30(25,27)28)12-6-11(3-4-13(12)20)23-16(26)14-5-2-10(19)7-22-14/h2-7,15-16,23,26H,8-9H2,1H3,(H2,21,24)
InChIKeyBFNCKWSNMRORPE-UHFFFAOYSA-N
XLogP0.65
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
CID 123749121
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89036616
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123957946
N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137356208
N-[3-(3-amino-7,7-difluoro-1,1-dihydroxy-2-methyl-5,6,8,8a-tetrahydro-1λ4,2,4-benzothiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137355689
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-(3-amino-2-methyl-1-oxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394977
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
CID 123741688

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol?
The IUPAC name of [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol (CID 123677529) is [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol.
What is the SMILES notation for [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol?
The canonical SMILES for [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol is CN1C(N)=NC2(c3cc(NC(O)c4ccc(F)cn4)ccc3F)COCC2S1(=O)=O.
What is the InChIKey of [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol?
The InChIKey is BFNCKWSNMRORPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4S/c1-25-17(21)24-18(9-29-8-15(18)30(25,27)28)12-6-11(3-4-13(12)20)23-16(26)14-5-2-10(19)7-22-14/h2-7,15-16,23,26H,8-9H2,1H3,(H2,21,24).
What are the key properties of [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol?
[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol has a molecular weight of 439.44 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol is sourced from PubChem (CID 123677529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).