1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea

C21H28F3N5O4S — CID 156636413

IUPAC1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)c1cc(C(F)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C21H28F3N5O4S/c1-11(2)13-7-15(21(22,23)24)26-16(12(3)4)17(13)27-19(30)28-34(31,32)14-8-25-29-9-20(5,6)10-33-18(14)29/h7-8,11-12H,9-10H2,1-6H3,(H2,27,28,30)
InChIKeyDWFMNDONSAASFZ-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.47
Rot. Bonds5

About 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea

1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156636413) has the molecular formula C21H28F3N5O4S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156636413
Molecular FormulaC21H28F3N5O4S
Molecular Weight503.55 g/mol
Exact Mass503.18
IUPAC Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)c1cc(C(F)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C21H28F3N5O4S/c1-11(2)13-7-15(21(22,23)24)26-16(12(3)4)17(13)27-19(30)28-34(31,32)14-8-25-29-9-20(5,6)10-33-18(14)29/h7-8,11-12H,9-10H2,1-6H3,(H2,27,28,30)
InChIKeyDWFMNDONSAASFZ-UHFFFAOYSA-N
XLogP4.47
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea (CID 156636413) is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea is CC(C)c1cc(C(F)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(C)(C)C2.
What is the InChIKey of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is DWFMNDONSAASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O4S/c1-11(2)13-7-15(21(22,23)24)26-16(12(3)4)17(13)27-19(30)28-34(31,32)14-8-25-29-9-20(5,6)10-33-18(14)29/h7-8,11-12H,9-10H2,1-6H3,(H2,27,28,30).
What are the key properties of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 503.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156636413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).