N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

C20H19F3N4O3S — CID 71060732

IUPACN-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=NC[C@H]2CCCO[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)S1
InChIInChI=1S/C20H19F3N4O3S/c21-15-5-3-12(27-17(28)16-6-4-13(10-25-16)30-18(22)23)8-14(15)20-11(2-1-7-29-20)9-26-19(24)31-20/h3-6,8,10-11,18H,1-2,7,9H2,(H2,24,26)(H,27,28)/t11-,20-/m1/s1
InChIKeyVRKFNWWVYNERDB-BIBXISHDSA-N
MW452.46 g/mol
LogP3.72
Rot. Bonds5

About N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 71060732) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID71060732
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC NameN-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=NC[C@H]2CCCO[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)S1
InChIInChI=1S/C20H19F3N4O3S/c21-15-5-3-12(27-17(28)16-6-4-13(10-25-16)30-18(22)23)8-14(15)20-11(2-1-7-29-20)9-26-19(24)31-20/h3-6,8,10-11,18H,1-2,7,9H2,(H2,24,26)(H,27,28)/t11-,20-/m1/s1
InChIKeyVRKFNWWVYNERDB-BIBXISHDSA-N
XLogP3.72
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046
N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 75109681
5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
CID 123445609
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161
N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
N-[5-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]thiophen-3-yl]-5-isocyanopyridine-2-carboxamide;N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 158296582
N-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 70557280
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
5-amino-N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 71202373

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 71060732) is N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is NC1=NC[C@H]2CCCO[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)S1.
What is the InChIKey of N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is VRKFNWWVYNERDB-BIBXISHDSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-15-5-3-12(27-17(28)16-6-4-13(10-25-16)30-18(22)23)8-14(15)20-11(2-1-7-29-20)9-26-19(24)31-20/h3-6,8,10-11,18H,1-2,7,9H2,(H2,24,26)(H,27,28)/t11-,20-/m1/s1.
What are the key properties of N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 71060732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).