N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C18H17F2N4O2S+ — CID 117072345

IUPACN-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESNC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/p+1/t10-,18-/m0/s1
InChIKeyNIDRNVHMMDAAIK-YPMLDQLKSA-O
MW391.42 g/mol
LogP0.60
Rot. Bonds3

About N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 117072345) has the molecular formula C18H17F2N4O2S+ and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID117072345
Molecular FormulaC18H17F2N4O2S+
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC NameN-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESNC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/p+1/t10-,18-/m0/s1
InChIKeyNIDRNVHMMDAAIK-YPMLDQLKSA-O
XLogP0.60
TPSA91.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

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-(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
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-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
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-[(8aR)-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 66861212
N-[3-[2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 169493682
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281
N-[3-[(1R,5R,6R)-3-amino-5-ethynyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399637
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 54579581
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 117072345) is N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is NC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1.
What is the InChIKey of N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is NIDRNVHMMDAAIK-YPMLDQLKSA-O. The full InChI is InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/p+1/t10-,18-/m0/s1.
What are the key properties of N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 117072345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).