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]pyridine-3-carboxamide

C20H18F4N4O2S — CID 67952301

IUPACN-[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]pyridine-3-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4cccnc4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1
InChIInChI=1S/C20H18F4N4O2S/c21-15-4-3-13(27-17(29)11-2-1-5-26-8-11)7-14(15)19-10-30-16(20(22,23)24)6-12(19)9-31-18(25)28-19/h1-5,7-8,12,16H,6,9-10H2,(H2,25,28)(H,27,29)/t12-,16+,19-/m0/s1
InChIKeyKKUOJJBAUZGQCZ-MOFZMDFASA-N
MW454.45 g/mol
LogP3.70
Rot. Bonds3

About 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]pyridine-3-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]pyridine-3-carboxamide (PubChem CID 67952301) has the molecular formula C20H18F4N4O2S and a molecular weight of 454.45 g/mol. Its IUPAC name is 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]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[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]pyridine-3-carboxamide
PubChem CID67952301
Molecular FormulaC20H18F4N4O2S
Molecular Weight454.45 g/mol
Exact Mass454.11
IUPAC NameN-[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]pyridine-3-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4cccnc4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1
InChIInChI=1S/C20H18F4N4O2S/c21-15-4-3-13(27-17(29)11-2-1-5-26-8-11)7-14(15)19-10-30-16(20(22,23)24)6-12(19)9-31-18(25)28-19/h1-5,7-8,12,16H,6,9-10H2,(H2,25,28)(H,27,29)/t12-,16+,19-/m0/s1
InChIKeyKKUOJJBAUZGQCZ-MOFZMDFASA-N
XLogP3.70
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]pyridine-3-carboxamide with MolForge

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Related Compounds

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]pyridine-2-carboxamide
CID 45278900
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
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
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-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
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
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-[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
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-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-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-3-carboxamide?
The IUPAC name of 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]pyridine-3-carboxamide (CID 67952301) is 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]pyridine-3-carboxamide.
What is the SMILES notation for 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]pyridine-3-carboxamide?
The canonical SMILES for 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]pyridine-3-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4cccnc4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1.
What is the InChIKey of 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]pyridine-3-carboxamide?
The InChIKey is KKUOJJBAUZGQCZ-MOFZMDFASA-N. The full InChI is InChI=1S/C20H18F4N4O2S/c21-15-4-3-13(27-17(29)11-2-1-5-26-8-11)7-14(15)19-10-30-16(20(22,23)24)6-12(19)9-31-18(25)28-19/h1-5,7-8,12,16H,6,9-10H2,(H2,25,28)(H,27,29)/t12-,16+,19-/m0/s1.
What are the key properties of 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]pyridine-3-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]pyridine-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyridine-3-carboxamide is sourced from PubChem (CID 67952301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).