N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide

C21H21F3N4O2S — CID 146222987

About N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide (PubChem CID 146222987) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide
• PubChem CID: 146222987
• Molecular Formula: C21H21F3N4O2S
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.13
• IUPAC Name: N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide
• SMILES: C[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cccc(NC(=O)c3ccc(C(F)F)cn3)c2)CO1
• InChI: InChI=1S/C21H21F3N4O2S/c1-12-8-20(24)11-31-19(25)28-21(20,10-30-12)14-3-2-4-15(7-14)27-18(29)16-6-5-13(9-26-16)17(22)23/h2-7,9,12,17H,8,10-11H2,1H3,(H2,25,28)(H,27,29)/t12-,20+,21+/m0/s1
• InChIKey: APZNPCHXXZLUQQ-WNVHLOTPSA-N
• XLogP: 4.05
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide (CID 146222987) is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide is C[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cccc(NC(=O)c3ccc(C(F)F)cn3)c2)CO1.

What is the InChIKey of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide?

The InChIKey is APZNPCHXXZLUQQ-WNVHLOTPSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-12-8-20(24)11-31-19(25)28-21(20,10-30-12)14-3-2-4-15(7-14)27-18(29)16-6-5-13(9-26-16)17(22)23/h2-7,9,12,17H,8,10-11H2,1H3,(H2,25,28)(H,27,29)/t12-,20+,21+/m0/s1.

What are the key properties of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide?

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146222987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).