1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C42H50F2N10O6S2 — CID 166713133

IUPAC1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3C[C@H](F)C5)CCC4)NCC3(C)COc4c(S(N)(=O)=NC(=O)Nc5c6c(cc7c5C[C@H](F)C7)CCC6)cnn4C3)cnn2C1
InChIInChI=1S/C42H50F2N10O6S2/c1-41(2)19-53-38(59-21-41)34(17-47-53)62(58,52-40(56)50-36-30-9-5-7-24(30)11-26-13-28(44)15-32(26)36)48-18-42(3)20-54-37(60-22-42)33(16-46-54)61(45,57)51-39(55)49-35-29-8-4-6-23(29)10-25-12-27(43)14-31(25)35/h10-11,16-17,27-28H,4-9,12-15,18-22H2,1-3H3,(H3,45,49,51,55,57)(H2,48,50,52,56,58)/t27-,28-,42?,61?,62?/m1/s1
InChIKeyZRGISMRZMIKTNW-MIIBREHZSA-N
MW893.06 g/mol
LogP5.94
Rot. Bonds7

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

1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 166713133) has the molecular formula C42H50F2N10O6S2 and a molecular weight of 893.06 g/mol. Its IUPAC name is 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID166713133
Molecular FormulaC42H50F2N10O6S2
Molecular Weight893.06 g/mol
Exact Mass892.33
IUPAC Name1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3C[C@H](F)C5)CCC4)NCC3(C)COc4c(S(N)(=O)=NC(=O)Nc5c6c(cc7c5C[C@H](F)C7)CCC6)cnn4C3)cnn2C1
InChIInChI=1S/C42H50F2N10O6S2/c1-41(2)19-53-38(59-21-41)34(17-47-53)62(58,52-40(56)50-36-30-9-5-7-24(30)11-26-13-28(44)15-32(26)36)48-18-42(3)20-54-37(60-22-42)33(16-46-54)61(45,57)51-39(55)49-35-29-8-4-6-23(29)10-25-12-27(43)14-31(25)35/h10-11,16-17,27-28H,4-9,12-15,18-22H2,1-3H3,(H3,45,49,51,55,57)(H2,48,50,52,56,58)/t27-,28-,42?,61?,62?/m1/s1
InChIKeyZRGISMRZMIKTNW-MIIBREHZSA-N
XLogP5.94
TPSA209.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-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-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 166713133) is 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3C[C@H](F)C5)CCC4)NCC3(C)COc4c(S(N)(=O)=NC(=O)Nc5c6c(cc7c5C[C@H](F)C7)CCC6)cnn4C3)cnn2C1.
What is the InChIKey of 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is ZRGISMRZMIKTNW-MIIBREHZSA-N. The full InChI is InChI=1S/C42H50F2N10O6S2/c1-41(2)19-53-38(59-21-41)34(17-47-53)62(58,52-40(56)50-36-30-9-5-7-24(30)11-26-13-28(44)15-32(26)36)48-18-42(3)20-54-37(60-22-42)33(16-46-54)61(45,57)51-39(55)49-35-29-8-4-6-23(29)10-25-12-27(43)14-31(25)35/h10-11,16-17,27-28H,4-9,12-15,18-22H2,1-3H3,(H3,45,49,51,55,57)(H2,48,50,52,56,58)/t27-,28-,42?,61?,62?/m1/s1.
What are the key properties of 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 893.06 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-[[[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoyl]sulfonimidoyl]amino]methyl]-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 166713133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).