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

C21H29F3N6O4S — CID 156636436

IUPAC1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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)c1cnn2c1OC[C@@H](N(C)C)C2
InChIInChI=1S/C21H29F3N6O4S/c1-11(2)14-7-16(21(22,23)24)26-17(12(3)4)18(14)27-20(31)28-35(32,33)15-8-25-30-9-13(29(5)6)10-34-19(15)30/h7-8,11-13H,9-10H2,1-6H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyUDEUZMOOTVFOOB-ZDUSSCGKSA-N
MW518.56 g/mol
LogP3.38
Rot. Bonds6

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

1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156636436) has the molecular formula C21H29F3N6O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156636436
Molecular FormulaC21H29F3N6O4S
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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)c1cnn2c1OC[C@@H](N(C)C)C2
InChIInChI=1S/C21H29F3N6O4S/c1-11(2)14-7-16(21(22,23)24)26-17(12(3)4)18(14)27-20(31)28-35(32,33)15-8-25-30-9-13(29(5)6)10-34-19(15)30/h7-8,11-13H,9-10H2,1-6H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyUDEUZMOOTVFOOB-ZDUSSCGKSA-N
XLogP3.38
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea (CID 156636436) is 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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)c1cnn2c1OC[C@@H](N(C)C)C2.
What is the InChIKey of 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is UDEUZMOOTVFOOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29F3N6O4S/c1-11(2)14-7-16(21(22,23)24)26-17(12(3)4)18(14)27-20(31)28-35(32,33)15-8-25-30-9-13(29(5)6)10-34-19(15)30/h7-8,11-13H,9-10H2,1-6H3,(H2,27,28,31)/t13-/m0/s1.
What are the key properties of 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea?
1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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 518.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[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 156636436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).