1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H24F3N5O3S — CID 165369866

IUPAC1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC[C@]1(C(F)(F)F)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H24F3N5O3S/c1-20(21(22,23)24)10-29-18(32-11-20)16(9-26-29)33(25,31)28-19(30)27-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9H,2-7,10-11H2,1H3,(H3,25,27,28,30,31)/t20-,33?/m1/s1
InChIKeyIPPJMTJVJWWNMX-SMAGUSHISA-N
MW483.52 g/mol
LogP3.75
Rot. Bonds2

About 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 165369866) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID165369866
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC[C@]1(C(F)(F)F)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H24F3N5O3S/c1-20(21(22,23)24)10-29-18(32-11-20)16(9-26-29)33(25,31)28-19(30)27-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9H,2-7,10-11H2,1H3,(H3,25,27,28,30,31)/t20-,33?/m1/s1
InChIKeyIPPJMTJVJWWNMX-SMAGUSHISA-N
XLogP3.75
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 165369866) is 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is C[C@]1(C(F)(F)F)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is IPPJMTJVJWWNMX-SMAGUSHISA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-20(21(22,23)24)10-29-18(32-11-20)16(9-26-29)33(25,31)28-19(30)27-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9H,2-7,10-11H2,1H3,(H3,25,27,28,30,31)/t20-,33?/m1/s1.
What are the key properties of 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 483.52 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 165369866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).