1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea

C22H23F3N6O3S — CID 159948520

IUPAC1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1cc(-c2nc(C(F)(F)F)cc(C(C)C)c2NC(=O)NSc2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23F3N6O3S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)33-3)19(14)29-21(32)30-35-15-11-27-31-7-4-8-34-20(15)31/h5-6,9-12H,4,7-8H2,1-3H3,(H2,29,30,32)
InChIKeyOBUNKTWUXHPHDE-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.10
Rot. Bonds6

About 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea

1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 159948520) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID159948520
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1cc(-c2nc(C(F)(F)F)cc(C(C)C)c2NC(=O)NSc2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23F3N6O3S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)33-3)19(14)29-21(32)30-35-15-11-27-31-7-4-8-34-20(15)31/h5-6,9-12H,4,7-8H2,1-3H3,(H2,29,30,32)
InChIKeyOBUNKTWUXHPHDE-UHFFFAOYSA-N
XLogP5.10
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea (CID 159948520) is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea is COc1cc(-c2nc(C(F)(F)F)cc(C(C)C)c2NC(=O)NSc2cnn3c2OCCC3)ccn1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is OBUNKTWUXHPHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)33-3)19(14)29-21(32)30-35-15-11-27-31-7-4-8-34-20(15)31/h5-6,9-12H,4,7-8H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea?
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 508.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 159948520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).