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-chloropyridine-2-carboxamide

C19H19ClFN5O3S — CID 129202062

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-chloropyridine-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1
InChIKeySFRFSUMBDAYLDH-VQIMIIECSA-N
MW451.91 g/mol
LogP2.46
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-chloropyridine-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-chloropyridine-2-carboxamide (PubChem CID 129202062) has the molecular formula C19H19ClFN5O3S and a molecular weight of 451.91 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-chloropyridine-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-chloropyridine-2-carboxamide
PubChem CID129202062
Molecular FormulaC19H19ClFN5O3S
Molecular Weight451.91 g/mol
Exact Mass451.09
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-chloropyridine-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1
InChIKeySFRFSUMBDAYLDH-VQIMIIECSA-N
XLogP2.46
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.46
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-chloropyridine-2-carboxamide with MolForge

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Related Compounds

Verubecestat
CID 51352361
Example 1 (WO2011029803)
CID 50938551
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
example 2 [WO2013004676]
CID 71202307
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 49819085
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
5-Chloro-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562362
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5lambda6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 85471653
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866474
3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3R,4aS)-1-amino-3-methyl-4a-oxo-3,4,6,7,8,9-hexahydro-4a inverted question mark6-thia-2,5,9a-triaza-benzocyclohepten-3-yl)-4-fluoro-phenyl]-amide
CID 122662211
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-chloro-3-fluoropyridine-2-carboxamide
CID 129201660
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

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-chloropyridine-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-chloropyridine-2-carboxamide (CID 129202062) 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-chloropyridine-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-chloropyridine-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-chloropyridine-2-carboxamide is CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O.
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-chloropyridine-2-carboxamide?
The InChIKey is SFRFSUMBDAYLDH-VQIMIIECSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/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-chloropyridine-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-chloropyridine-2-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 2.46, 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-chloropyridine-2-carboxamide is sourced from PubChem (CID 129202062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).