N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

C19H17F3N4O3S — CID 86762164

IUPACN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)OCC[C@H]2CS1
InChIInChI=1S/C19H17F3N4O3S/c20-14-3-1-11(25-16(27)15-4-2-12(8-24-15)29-17(21)22)7-13(14)19-10(5-6-28-19)9-30-18(23)26-19/h1-4,7-8,10,17H,5-6,9H2,(H2,23,26)(H,25,27)/t10-,19+/m0/s1
InChIKeyQPKXZCVPZROCAR-APBUJDDRSA-N
MW438.43 g/mol
LogP3.33
Rot. Bonds5

About N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 86762164) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID86762164
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)OCC[C@H]2CS1
InChIInChI=1S/C19H17F3N4O3S/c20-14-3-1-11(25-16(27)15-4-2-12(8-24-15)29-17(21)22)7-13(14)19-10(5-6-28-19)9-30-18(23)26-19/h1-4,7-8,10,17H,5-6,9H2,(H2,23,26)(H,25,27)/t10-,19+/m0/s1
InChIKeyQPKXZCVPZROCAR-APBUJDDRSA-N
XLogP3.33
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 86762164) is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)OCC[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is QPKXZCVPZROCAR-APBUJDDRSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c20-14-3-1-11(25-16(27)15-4-2-12(8-24-15)29-17(21)22)7-13(14)19-10(5-6-28-19)9-30-18(23)26-19/h1-4,7-8,10,17H,5-6,9H2,(H2,23,26)(H,25,27)/t10-,19+/m0/s1.
What are the key properties of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 86762164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).