1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

C25H34FN3O4S — CID 167534036

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2
InChIInChI=1S/C25H34FN3O4S/c1-16(2)21-9-18(26)10-22(17(3)4)23(21)11-20(30)15-34(31,32)24-12-27-29-13-19(14-33-25(24)29)28-7-5-6-8-28/h9-10,12,16-17,19H,5-8,11,13-15H2,1-4H3
InChIKeyAINBUZPNLUBOCD-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.71
Rot. Bonds8

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (PubChem CID 167534036) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
PubChem CID167534036
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2
InChIInChI=1S/C25H34FN3O4S/c1-16(2)21-9-18(26)10-22(17(3)4)23(21)11-20(30)15-34(31,32)24-12-27-29-13-19(14-33-25(24)29)28-7-5-6-8-28/h9-10,12,16-17,19H,5-8,11,13-15H2,1-4H3
InChIKeyAINBUZPNLUBOCD-UHFFFAOYSA-N
XLogP3.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (CID 167534036) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The InChIKey is AINBUZPNLUBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-16(2)21-9-18(26)10-22(17(3)4)23(21)11-20(30)15-34(31,32)24-12-27-29-13-19(14-33-25(24)29)28-7-5-6-8-28/h9-10,12,16-17,19H,5-8,11,13-15H2,1-4H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one has a molecular weight of 491.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).