1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

C27H28F2N8O3 — CID 67028826

IUPAC1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)n2)cc1)Nc1cccnc1
InChIInChI=1S/C27H28F2N8O3/c28-20-8-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-9-21(29)23(37)14-40-12-19)15-3-5-16(6-4-15)31-27(38)32-17-2-1-7-30-10-17/h1-7,10,18-23H,8-9,11-14H2,(H2,31,32,38)/t18-,19-,20+,21+,22-,23-/m0/s1
InChIKeyWFLNEHDJYURIAO-QASJRYCWSA-N
MW550.57 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 67028826) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID67028826
Molecular FormulaC27H28F2N8O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)n2)cc1)Nc1cccnc1
InChIInChI=1S/C27H28F2N8O3/c28-20-8-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-9-21(29)23(37)14-40-12-19)15-3-5-16(6-4-15)31-27(38)32-17-2-1-7-30-10-17/h1-7,10,18-23H,8-9,11-14H2,(H2,31,32,38)/t18-,19-,20+,21+,22-,23-/m0/s1
InChIKeyWFLNEHDJYURIAO-QASJRYCWSA-N
XLogP3.21
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 67028826) is 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is WFLNEHDJYURIAO-QASJRYCWSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c28-20-8-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-9-21(29)23(37)14-40-12-19)15-3-5-16(6-4-15)31-27(38)32-17-2-1-7-30-10-17/h1-7,10,18-23H,8-9,11-14H2,(H2,31,32,38)/t18-,19-,20+,21+,22-,23-/m0/s1.
What are the key properties of 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 550.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67028826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).