N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide

C18H18ClF2N5O4S — CID 88594227

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])Oc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)c(F)c1
InChIInChI=1S/C18H18ClF2N5O4S/c1-18(8-31(28,29)26(2)17(22)25-18)11-4-9(5-12(19)14(11)21)24-16(27)15-13(20)6-10(30-3)7-23-15/h4-7H,8H2,1-3H3,(H2,22,25)(H,24,27)/t18-/m0/s1/i3D3
InChIKeyIRBKEYMGJGZQHM-NGGDXUQASA-N
MW476.91 g/mol
LogP2.08
Rot. Bonds5

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide (PubChem CID 88594227) has the molecular formula C18H18ClF2N5O4S and a molecular weight of 476.91 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide
PubChem CID88594227
Molecular FormulaC18H18ClF2N5O4S
Molecular Weight476.91 g/mol
Exact Mass476.09
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])Oc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)c(F)c1
InChIInChI=1S/C18H18ClF2N5O4S/c1-18(8-31(28,29)26(2)17(22)25-18)11-4-9(5-12(19)14(11)21)24-16(27)15-13(20)6-10(30-3)7-23-15/h4-7H,8H2,1-3H3,(H2,22,25)(H,24,27)/t18-/m0/s1/i3D3
InChIKeyIRBKEYMGJGZQHM-NGGDXUQASA-N
XLogP2.08
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 123325978
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[(5R)-3-amino-2'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 129287228
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
CID 90295015
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-deuteriopyridine-2-carboxamide
CID 88594250
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone
CID 159878334
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 88594174
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 88594175
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide;bis(N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide)
CID 158158678
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
N-[5-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 51352404

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide (CID 88594227) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide is [2H]C([2H])([2H])Oc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)c(F)c1.
What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide?
The InChIKey is IRBKEYMGJGZQHM-NGGDXUQASA-N. The full InChI is InChI=1S/C18H18ClF2N5O4S/c1-18(8-31(28,29)26(2)17(22)25-18)11-4-9(5-12(19)14(11)21)24-16(27)15-13(20)6-10(30-3)7-23-15/h4-7H,8H2,1-3H3,(H2,22,25)(H,24,27)/t18-/m0/s1/i3D3.
What are the key properties of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide has a molecular weight of 476.91 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 88594227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).