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

C19H23F3N6O3S — CID 118191826

IUPACN-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCN1C[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C19H23F3N6O3S/c1-18(2)16(23)25-19(3,10-27(4)32(18,30)31)12-9-11(5-6-13(12)20)24-15(29)14-7-8-28(26-14)17(21)22/h5-9,17H,10H2,1-4H3,(H2,23,25)(H,24,29)/t19-/m0/s1
InChIKeyRRQYUFLADQWKPZ-IBGZPJMESA-N
MW472.49 g/mol
LogP2.30
Rot. Bonds4

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

N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 118191826) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID118191826
Molecular FormulaC19H23F3N6O3S
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC NameN-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCN1C[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C19H23F3N6O3S/c1-18(2)16(23)25-19(3,10-27(4)32(18,30)31)12-9-11(5-6-13(12)20)24-15(29)14-7-8-28(26-14)17(21)22/h5-9,17H,10H2,1-4H3,(H2,23,25)(H,24,29)/t19-/m0/s1
InChIKeyRRQYUFLADQWKPZ-IBGZPJMESA-N
XLogP2.30
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 66562763
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-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 44547854
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 58118828
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 71532019
US9580396, Example 5w
CID 76285982
N-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 76286312
N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 76286613
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 86715808
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4lambda6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118189964

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 118191826) is N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CN1C[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RRQYUFLADQWKPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23F3N6O3S/c1-18(2)16(23)25-19(3,10-27(4)32(18,30)31)12-9-11(5-6-13(12)20)24-15(29)14-7-8-28(26-14)17(21)22/h5-9,17H,10H2,1-4H3,(H2,23,25)(H,24,29)/t19-/m0/s1.
What are the key properties of N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118191826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).