1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C17H19F3N6O4S — CID 146617958

IUPAC1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OC[C@H](O)C3)CCC2
InChIInChI=1S/C17H19F3N6O4S/c1-8-13(10-3-2-4-11(10)23-14(8)17(18,19)20)24-16(28)25-31(21,29)12-5-22-26-6-9(27)7-30-15(12)26/h5,9,27H,2-4,6-7H2,1H3,(H3,21,23,24,25,28,29)/t9-,31?/m1/s1
InChIKeyZSLBGBIUYCFQAW-PBQJOTSTSA-N
MW460.44 g/mol
LogP1.78
Rot. Bonds2

About 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617958) has the molecular formula C17H19F3N6O4S and a molecular weight of 460.44 g/mol. Its IUPAC name is 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617958
Molecular FormulaC17H19F3N6O4S
Molecular Weight460.44 g/mol
Exact Mass460.11
IUPAC Name1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OC[C@H](O)C3)CCC2
InChIInChI=1S/C17H19F3N6O4S/c1-8-13(10-3-2-4-11(10)23-14(8)17(18,19)20)24-16(28)25-31(21,29)12-5-22-26-6-9(27)7-30-15(12)26/h5,9,27H,2-4,6-7H2,1H3,(H3,21,23,24,25,28,29)/t9-,31?/m1/s1
InChIKeyZSLBGBIUYCFQAW-PBQJOTSTSA-N
XLogP1.78
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617958) is 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnn3c1OC[C@H](O)C3)CCC2.
What is the InChIKey of 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is ZSLBGBIUYCFQAW-PBQJOTSTSA-N. The full InChI is InChI=1S/C17H19F3N6O4S/c1-8-13(10-3-2-4-11(10)23-14(8)17(18,19)20)24-16(28)25-31(21,29)12-5-22-26-6-9(27)7-30-15(12)26/h5,9,27H,2-4,6-7H2,1H3,(H3,21,23,24,25,28,29)/t9-,31?/m1/s1.
What are the key properties of 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 460.44 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).