3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C20H23F2N5O4S — CID 168750923

IUPAC3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(c(F)c4c2C[C@@H](F)C4)CCC3)nn2c1OCC(OC)C2
InChIInChI=1S/C20H23F2N5O4S/c1-30-10-7-27-20(31-8-10)18(32(23,24)29)17(26-27)19(28)25-16-12-4-2-3-11(12)15(22)13-5-9(21)6-14(13)16/h9-10H,2-8H2,1H3,(H,25,28)(H3,23,24,29)/t9-,10?/m0/s1
InChIKeyNZMSJQAKXXRRTN-RGURZIINSA-N
MW467.50 g/mol
LogP1.89
Rot. Bonds4

About 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 168750923) has the molecular formula C20H23F2N5O4S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID168750923
Molecular FormulaC20H23F2N5O4S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Name3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILES[H]N=S(N)(=O)c1c(C(=O)Nc2c3c(c(F)c4c2C[C@@H](F)C4)CCC3)nn2c1OCC(OC)C2
InChIInChI=1S/C20H23F2N5O4S/c1-30-10-7-27-20(31-8-10)18(32(23,24)29)17(26-27)19(28)25-16-12-4-2-3-11(12)15(22)13-5-9(21)6-14(13)16/h9-10H,2-8H2,1H3,(H,25,28)(H3,23,24,29)/t9-,10?/m0/s1
InChIKeyNZMSJQAKXXRRTN-RGURZIINSA-N
XLogP1.89
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide with MolForge

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Related Compounds

3-(aminosulfonimidoyl)-N-[(3R)-8-fluoro-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168751037
3-(aminosulfonimidoyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6-(2-methoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175814658
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 161206615
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 175814452
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea
CID 166904815
1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
CID 177106444
3-(aminosulfonimidoyl)-N-[(3R)-3-ethyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168751077
3-(aminosulfonimidoyl)-N-(3-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175814605
1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea
CID 175814689
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618545
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370466
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146618546

Frequently Asked Questions

What is the IUPAC name of 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 168750923) is 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is [H]N=S(N)(=O)c1c(C(=O)Nc2c3c(c(F)c4c2C[C@@H](F)C4)CCC3)nn2c1OCC(OC)C2.
What is the InChIKey of 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is NZMSJQAKXXRRTN-RGURZIINSA-N. The full InChI is InChI=1S/C20H23F2N5O4S/c1-30-10-7-27-20(31-8-10)18(32(23,24)29)17(26-27)19(28)25-16-12-4-2-3-11(12)15(22)13-5-9(21)6-14(13)16/h9-10H,2-8H2,1H3,(H,25,28)(H3,23,24,29)/t9-,10?/m0/s1.
What are the key properties of 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminosulfonimidoyl)-N-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 168750923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).