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

C20H26F3N5O5S — CID 146312337

IUPAC1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCO[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(C(F)(F)F)nc3C(C)C)cnn2C1
InChIInChI=1S/C20H26F3N5O5S/c1-10(2)13-6-15(20(21,22)23)25-16(11(3)4)17(13)26-19(29)27-34(30,31)14-7-24-28-8-12(32-5)9-33-18(14)28/h6-7,10-12H,8-9H2,1-5H3,(H2,26,27,29)/t12-/m0/s1
InChIKeyJXYUXZLCZLJGNU-LBPRGKRZSA-N
MW505.52 g/mol
LogP3.46
Rot. Bonds6

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

1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 146312337) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
PubChem CID146312337
Molecular FormulaC20H26F3N5O5S
Molecular Weight505.52 g/mol
Exact Mass505.16
IUPAC Name1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCO[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(C(F)(F)F)nc3C(C)C)cnn2C1
InChIInChI=1S/C20H26F3N5O5S/c1-10(2)13-6-15(20(21,22)23)25-16(11(3)4)17(13)26-19(29)27-34(30,31)14-7-24-28-8-12(32-5)9-33-18(14)28/h6-7,10-12H,8-9H2,1-5H3,(H2,26,27,29)/t12-/m0/s1
InChIKeyJXYUXZLCZLJGNU-LBPRGKRZSA-N
XLogP3.46
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The IUPAC name of 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 146312337) is 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The canonical SMILES for 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CO[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(C(F)(F)F)nc3C(C)C)cnn2C1.
What is the InChIKey of 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The InChIKey is JXYUXZLCZLJGNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-10(2)13-6-15(20(21,22)23)25-16(11(3)4)17(13)26-19(29)27-34(30,31)14-7-24-28-8-12(32-5)9-33-18(14)28/h6-7,10-12H,8-9H2,1-5H3,(H2,26,27,29)/t12-/m0/s1.
What are the key properties of 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 505.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 146312337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).