N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide

C21H26F2N6O4S — CID 123805645

IUPACN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
SMILESCN1CC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H26F2N6O4S/c1-20(2)19(24)28-21(3,12-29(4)34(20,31)32)14-9-13(5-6-15(14)23)27-18(30)16-10-26-17(11-25-16)33-8-7-22/h5-6,9-11H,7-8,12H2,1-4H3,(H2,24,28)(H,27,30)
InChIKeyVTHVQJKPWHSZCH-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.84
Rot. Bonds6

About N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide

N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (PubChem CID 123805645) has the molecular formula C21H26F2N6O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
PubChem CID123805645
Molecular FormulaC21H26F2N6O4S
Molecular Weight496.54 g/mol
Exact Mass496.17
IUPAC NameN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
SMILESCN1CC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H26F2N6O4S/c1-20(2)19(24)28-21(3,12-29(4)34(20,31)32)14-9-13(5-6-15(14)23)27-18(30)16-10-26-17(11-25-16)33-8-7-22/h5-6,9-11H,7-8,12H2,1-4H3,(H2,24,28)(H,27,30)
InChIKeyVTHVQJKPWHSZCH-UHFFFAOYSA-N
XLogP1.84
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-isocyanopyridine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]pyrazine-2-carboxamide
CID 158928309
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 126488639
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 123752471
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 123894882
N-(5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl)-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123744808
N-[3-(3,4-dimethyloxolan-3-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123510810
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-(8-amino-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 123618518
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (CID 123805645) is N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is CN1CC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is VTHVQJKPWHSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O4S/c1-20(2)19(24)28-21(3,12-29(4)34(20,31)32)14-9-13(5-6-15(14)23)27-18(30)16-10-26-17(11-25-16)33-8-7-22/h5-6,9-11H,7-8,12H2,1-4H3,(H2,24,28)(H,27,30).
What are the key properties of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 123805645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).