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

C22H23F3N6O5S — CID 156636410

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-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)NS(=O)(=O)c2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23F3N6O5S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)35-3)19(14)29-21(32)30-37(33,34)15-11-27-31-7-4-8-36-20(15)31/h5-6,9-12H,4,7-8H2,1-3H3,(H2,29,30,32)
InChIKeyWTLSLAFPBIFJKF-UHFFFAOYSA-N
MW540.52 g/mol
LogP3.78
Rot. Bonds6

About 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-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-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156636410) has the molecular formula C22H23F3N6O5S and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-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-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156636410
Molecular FormulaC22H23F3N6O5S
Molecular Weight540.52 g/mol
Exact Mass540.14
IUPAC Name1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-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)NS(=O)(=O)c2cnn3c2OCCC3)ccn1
InChIInChI=1S/C22H23F3N6O5S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)35-3)19(14)29-21(32)30-37(33,34)15-11-27-31-7-4-8-36-20(15)31/h5-6,9-12H,4,7-8H2,1-3H3,(H2,29,30,32)
InChIKeyWTLSLAFPBIFJKF-UHFFFAOYSA-N
XLogP3.78
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-ylsulfonyl)-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-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea (CID 156636410) is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-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-ylsulfonyl)-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-ylsulfonyl)-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)NS(=O)(=O)c2cnn3c2OCCC3)ccn1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is WTLSLAFPBIFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O5S/c1-12(2)14-10-16(22(23,24)25)28-18(13-5-6-26-17(9-13)35-3)19(14)29-21(32)30-37(33,34)15-11-27-31-7-4-8-36-20(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-ylsulfonyl)-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-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 540.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156636410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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