N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

C19H21F2N5O4S — CID 123472948

IUPACN-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=NC2(COCc3ccc(NC(=O)c4ccn(C(F)F)n4)cc32)CS1(=O)=O
InChIInChI=1S/C19H21F2N5O4S/c1-18(2)16(22)24-19(10-31(18,28)29)9-30-8-11-3-4-12(7-13(11)19)23-15(27)14-5-6-26(25-14)17(20)21/h3-7,17H,8-10H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyJCAVKFBTCGIMSJ-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.82
Rot. Bonds3

About N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 123472948) has the molecular formula C19H21F2N5O4S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID123472948
Molecular FormulaC19H21F2N5O4S
Molecular Weight453.47 g/mol
Exact Mass453.13
IUPAC NameN-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=NC2(COCc3ccc(NC(=O)c4ccn(C(F)F)n4)cc32)CS1(=O)=O
InChIInChI=1S/C19H21F2N5O4S/c1-18(2)16(22)24-19(10-31(18,28)29)9-30-8-11-3-4-12(7-13(11)19)23-15(27)14-5-6-26(25-14)17(20)21/h3-7,17H,8-10H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyJCAVKFBTCGIMSJ-UHFFFAOYSA-N
XLogP1.82
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-6-cyanoimidazo[1,2-a]pyridine-2-carboxamide
CID 123791510
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123982742
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid
CID 54577356
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
[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl 1-(difluoromethyl)pyrazole-3-carboxylate
CID 140572469
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl)-4-chloro-1-methylpyrazole-3-carboxamide
CID 123705785
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 89094950
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 158281345
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-(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-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 87410791
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136

Frequently Asked Questions

What is the IUPAC name of N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (CID 123472948) is N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is CC1(C)C(N)=NC2(COCc3ccc(NC(=O)c4ccn(C(F)F)n4)cc32)CS1(=O)=O.
What is the InChIKey of N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is JCAVKFBTCGIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O4S/c1-18(2)16(22)24-19(10-31(18,28)29)9-30-8-11-3-4-12(7-13(11)19)23-15(27)14-5-6-26(25-14)17(20)21/h3-7,17H,8-10H2,1-2H3,(H2,22,24)(H,23,27).
What are the key properties of N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 123472948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).