N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C20H21FN6O3S — CID 155543145

IUPACN-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCN1C[C@@H](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C20H21FN6O3S/c1-20(2)19(23)26-17(11-27(3)31(20,29)30)14-8-13(5-6-15(14)21)25-18(28)16-7-4-12(9-22)10-24-16/h4-8,10,17H,11H2,1-3H3,(H2,23,26)(H,25,28)/t17-/m0/s1
InChIKeyHFDVQFLUUCLMRC-KRWDZBQOSA-N
MW444.49 g/mol
LogP1.80
Rot. Bonds3

About N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 155543145) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID155543145
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC NameN-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCN1C[C@@H](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C20H21FN6O3S/c1-20(2)19(23)26-17(11-27(3)31(20,29)30)14-8-13(5-6-15(14)21)25-18(28)16-7-4-12(9-22)10-24-16/h4-8,10,17H,11H2,1-3H3,(H2,23,26)(H,25,28)/t17-/m0/s1
InChIKeyHFDVQFLUUCLMRC-KRWDZBQOSA-N
XLogP1.80
TPSA141.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
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N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 146531534
N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
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N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198
N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 159711309
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-[3-[(4S,5R,6R)-2-amino-5-fluoro-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 90303123
N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139453577

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 155543145) is N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is CN1C[C@@H](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is HFDVQFLUUCLMRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-20(2)19(23)26-17(11-27(3)31(20,29)30)14-8-13(5-6-15(14)21)25-18(28)16-7-4-12(9-22)10-24-16/h4-8,10,17H,11H2,1-3H3,(H2,23,26)(H,25,28)/t17-/m0/s1.
What are the key properties of N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.80, 3 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-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 155543145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).