N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide

C20H21F2N5O3S — CID 129202057

IUPACN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
SMILESCc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]23CCC[C@H]2S(=O)(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C20H21F2N5O3S/c1-11-8-12(21)10-24-17(11)18(28)25-13-5-6-15(22)14(9-13)20-7-3-4-16(20)31(29,30)27(2)19(23)26-20/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20-/m1/s1
InChIKeyWJPNPTZJGPWLCP-OXQOHEQNSA-N
MW449.48 g/mol
LogP2.26
Rot. Bonds3

About N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide

N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide (PubChem CID 129202057) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
PubChem CID129202057
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
SMILESCc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]23CCC[C@H]2S(=O)(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C20H21F2N5O3S/c1-11-8-12(21)10-24-17(11)18(28)25-13-5-6-15(22)14(9-13)20-7-3-4-16(20)31(29,30)27(2)19(23)26-20/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20-/m1/s1
InChIKeyWJPNPTZJGPWLCP-OXQOHEQNSA-N
XLogP2.26
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide (CID 129202057) is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide is Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]23CCC[C@H]2S(=O)(=O)N(C)C(N)=N3)c1.
What is the InChIKey of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The InChIKey is WJPNPTZJGPWLCP-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-11-8-12(21)10-24-17(11)18(28)25-13-5-6-15(22)14(9-13)20-7-3-4-16(20)31(29,30)27(2)19(23)26-20/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20-/m1/s1.
What are the key properties of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 129202057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).