N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C19H20F3N5O4S — CID 76902117

IUPACN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccn(C(F)F)n4)ccc3F)COC[C@H]2S1(=O)=O
InChIInChI=1S/C19H20F3N5O4S/c1-18(2)16(23)25-19(9-31-8-14(19)32(18,29)30)11-7-10(3-4-12(11)20)24-15(28)13-5-6-27(26-13)17(21)22/h3-7,14,17H,8-9H2,1-2H3,(H2,23,25)(H,24,28)/t14-,19-/m1/s1
InChIKeyNPIIRQVWYWSNPQ-AUUYWEPGSA-N
MW471.46 g/mol
LogP1.83
Rot. Bonds4

About N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 76902117) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID76902117
Molecular FormulaC19H20F3N5O4S
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC NameN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccn(C(F)F)n4)ccc3F)COC[C@H]2S1(=O)=O
InChIInChI=1S/C19H20F3N5O4S/c1-18(2)16(23)25-19(9-31-8-14(19)32(18,29)30)11-7-10(3-4-12(11)20)24-15(28)13-5-6-27(26-13)17(21)22/h3-7,14,17H,8-9H2,1-2H3,(H2,23,25)(H,24,28)/t14-,19-/m1/s1
InChIKeyNPIIRQVWYWSNPQ-AUUYWEPGSA-N
XLogP1.83
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 76902117) is N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccn(C(F)F)n4)ccc3F)COC[C@H]2S1(=O)=O.
What is the InChIKey of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is NPIIRQVWYWSNPQ-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-18(2)16(23)25-19(9-31-8-14(19)32(18,29)30)11-7-10(3-4-12(11)20)24-15(28)13-5-6-27(26-13)17(21)22/h3-7,14,17H,8-9H2,1-2H3,(H2,23,25)(H,24,28)/t14-,19-/m1/s1.
What are the key properties of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 76902117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).