N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

C18H16F3N5O3S — CID 130394845

IUPACN-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCN1C(N)=NC2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCOC2S1=O
InChIInChI=1S/C18H16F3N5O3S/c1-26-17(22)25-18(4-5-29-16(18)30(26)28)11-7-10(2-3-12(11)20)24-15(27)14-13(21)6-9(19)8-23-14/h2-3,6-8,16H,4-5H2,1H3,(H2,22,25)(H,24,27)
InChIKeyBTKXWFNIIJTCAB-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.62
Rot. Bonds3

About N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 130394845) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
PubChem CID130394845
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC NameN-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCN1C(N)=NC2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCOC2S1=O
InChIInChI=1S/C18H16F3N5O3S/c1-26-17(22)25-18(4-5-29-16(18)30(26)28)11-7-10(2-3-12(11)20)24-15(27)14-13(21)6-9(19)8-23-14/h2-3,6-8,16H,4-5H2,1H3,(H2,22,25)(H,24,27)
InChIKeyBTKXWFNIIJTCAB-UHFFFAOYSA-N
XLogP1.62
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[(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]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 138722281
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-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 163524443
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-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-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861209
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (CID 130394845) is N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is CN1C(N)=NC2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCOC2S1=O.
What is the InChIKey of N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is BTKXWFNIIJTCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-26-17(22)25-18(4-5-29-16(18)30(26)28)11-7-10(2-3-12(11)20)24-15(27)14-13(21)6-9(19)8-23-14/h2-3,6-8,16H,4-5H2,1H3,(H2,22,25)(H,24,27).
What are the key properties of N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 130394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).