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

C23H26F2N6O5S — CID 161129812

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

1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (PubChem CID 161129812) has the molecular formula C23H26F2N6O5S and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.

Molecular Properties

• Compound Name: 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
• PubChem CID: 161129812
• Molecular Formula: C23H26F2N6O5S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
• SMILES: COc1cc(-c2cc(C(C)(F)F)nc(C(C)C)c2NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)ccn1
• InChI: InChI=1S/C23H26F2N6O5S/c1-13(2)19-20(15(11-17(28-19)23(3,24)25)14-6-7-26-18(10-14)35-4)29-22(32)30-37(33,34)16-12-27-31-8-5-9-36-21(16)31/h6-7,10-13H,5,8-9H2,1-4H3,(H2,29,30,32)
• InChIKey: RQZFCFCNXXCSBI-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (CID 161129812) is 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.

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

The canonical SMILES for 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is COc1cc(-c2cc(C(C)(F)F)nc(C(C)C)c2NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)ccn1.

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

The InChIKey is RQZFCFCNXXCSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O5S/c1-13(2)19-20(15(11-17(28-19)23(3,24)25)14-6-7-26-18(10-14)35-4)29-22(32)30-37(33,34)16-12-27-31-8-5-9-36-21(16)31/h6-7,10-13H,5,8-9H2,1-4H3,(H2,29,30,32).

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

1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea has a molecular weight of 536.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,1-difluoroethyl)-4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is sourced from PubChem (CID 161129812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).