N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C18H20F3N5O3S — CID 66562763

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/m0/s1
InChIKeyFXYJNHPENOFRMR-SFHVURJKSA-N
MW443.45 g/mol
LogP2.45
Rot. Bonds4

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 66562763) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID66562763
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/m0/s1
InChIKeyFXYJNHPENOFRMR-SFHVURJKSA-N
XLogP2.45
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 53241205
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 53241206
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 66562666
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
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 89419856
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 44547854
N-[3-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 60165736
N-[3-[(5S)-3-amino-5-methyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 60171593
N-[3-[(5S)-3-amino-2,2,5-trimethyl-1,1-dioxo-6,7-dihydro-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 60171719
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 66562365
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 66562572
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 66562668

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 66562763) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is FXYJNHPENOFRMR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66562763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).