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

C19H21F2N5O3S — CID 175814452

IUPAC1-[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
SMILESCC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)c2O1
InChIInChI=1S/C19H21F2N5O3S/c1-9-8-26-18(29-9)15(7-23-26)30(22,28)25-19(27)24-17-12-4-2-3-11(12)16(21)13-5-10(20)6-14(13)17/h7,9-10H,2-6,8H2,1H3,(H3,22,24,25,27,28)/t9?,10-,30?/m0/s1
InChIKeyDALBKGSHKPXKFR-SILZHWMVSA-N
MW437.47 g/mol
LogP2.66
Rot. Bonds2

About 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

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 (PubChem CID 175814452) has the molecular formula C19H21F2N5O3S and a molecular weight of 437.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175814452
Molecular FormulaC19H21F2N5O3S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name1-[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
SMILESCC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)c2O1
InChIInChI=1S/C19H21F2N5O3S/c1-9-8-26-18(29-9)15(7-23-26)30(22,28)25-19(27)24-17-12-4-2-3-11(12)16(21)13-5-10(20)6-14(13)17/h7,9-10H,2-6,8H2,1H3,(H3,22,24,25,27,28)/t9?,10-,30?/m0/s1
InChIKeyDALBKGSHKPXKFR-SILZHWMVSA-N
XLogP2.66
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)c2O1.
What is the InChIKey of 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?
The InChIKey is DALBKGSHKPXKFR-SILZHWMVSA-N. The full InChI is InChI=1S/C19H21F2N5O3S/c1-9-8-26-18(29-9)15(7-23-26)30(22,28)25-19(27)24-17-12-4-2-3-11(12)16(21)13-5-10(20)6-14(13)17/h7,9-10H,2-6,8H2,1H3,(H3,22,24,25,27,28)/t9?,10-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.47 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175814452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).