(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C19H20FN5O2S — CID 56855885

IUPAC(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN12
InChIInChI=1S/C19H20FN5O2S/c20-14-1-3-15(4-2-14)25-9-13(7-21-25)8-22-5-6-23-16(10-22)18(26)24-12-28-11-17(24)19(23)27/h1-4,7,9,16-17H,5-6,8,10-12H2/t16-,17+/m1/s1
InChIKeyLLUUJRZJKBJHBG-SJORKVTESA-N
MW401.47 g/mol
LogP0.94
Rot. Bonds3

About (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56855885) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56855885
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN12
InChIInChI=1S/C19H20FN5O2S/c20-14-1-3-15(4-2-14)25-9-13(7-21-25)8-22-5-6-23-16(10-22)18(26)24-12-28-11-17(24)19(23)27/h1-4,7,9,16-17H,5-6,8,10-12H2/t16-,17+/m1/s1
InChIKeyLLUUJRZJKBJHBG-SJORKVTESA-N
XLogP0.94
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856618
(7R,9aR)-7-methyl-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859834
(7S,9aR)-7-(hydroxymethyl)-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857964
(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122180
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856756
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930
(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56853354
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131925308
(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860184
(2S)-1-acetyl-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperazine-2-carboxamide
CID 125001338

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56855885) is (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN12.
What is the InChIKey of (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is LLUUJRZJKBJHBG-SJORKVTESA-N. The full InChI is InChI=1S/C19H20FN5O2S/c20-14-1-3-15(4-2-14)25-9-13(7-21-25)8-22-5-6-23-16(10-22)18(26)24-12-28-11-17(24)19(23)27/h1-4,7,9,16-17H,5-6,8,10-12H2/t16-,17+/m1/s1.
What are the key properties of (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 401.47 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56855885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).