1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

C22H32F2N6O4S — CID 162142518

About 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 162142518) has the molecular formula C22H32F2N6O4S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• PubChem CID: 162142518
• Molecular Formula: C22H32F2N6O4S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• SMILES: CC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(N(C)C)C2
• InChI: InChI=1S/C22H32F2N6O4S/c1-12(2)15-8-17(22(5,23)24)26-18(13(3)4)19(15)27-21(31)28-35(32,33)16-9-25-30-10-14(29(6)7)11-34-20(16)30/h8-9,12-14H,10-11H2,1-7H3,(H2,27,28,31)
• InChIKey: VVQMKOXWMBZIOW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The IUPAC name of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 162142518) is 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The canonical SMILES for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(N(C)C)C2.

What is the InChIKey of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The InChIKey is VVQMKOXWMBZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N6O4S/c1-12(2)15-8-17(22(5,23)24)26-18(13(3)4)19(15)27-21(31)28-35(32,33)16-9-25-30-10-14(29(6)7)11-34-20(16)30/h8-9,12-14H,10-11H2,1-7H3,(H2,27,28,31).

What are the key properties of 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 514.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 162142518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).