3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C28H32F3N7O2 — CID 144513267

IUPAC3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCN(c1ncc(-c2cccc(C(N)=O)c2)o1)[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C28H32F3N7O2/c1-37(27-35-12-23(40-27)17-5-4-6-18(11-17)26(32)39)21-8-3-2-7-19(21)36-20-9-16-10-22(20)38(15-16)25-14-33-24(13-34-25)28(29,30)31/h4-6,11-14,16,19-22,36H,2-3,7-10,15H2,1H3,(H2,32,39)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyLYULHNZUMAZKGI-RECXWPGBSA-N
MW555.61 g/mol
LogP4.25
Rot. Bonds7

About 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 144513267) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
PubChem CID144513267
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCN(c1ncc(-c2cccc(C(N)=O)c2)o1)[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C28H32F3N7O2/c1-37(27-35-12-23(40-27)17-5-4-6-18(11-17)26(32)39)21-8-3-2-7-19(21)36-20-9-16-10-22(20)38(15-16)25-14-33-24(13-34-25)28(29,30)31/h4-6,11-14,16,19-22,36H,2-3,7-10,15H2,1H3,(H2,32,39)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyLYULHNZUMAZKGI-RECXWPGBSA-N
XLogP4.25
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The IUPAC name of 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 144513267) is 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The canonical SMILES for 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is CN(c1ncc(-c2cccc(C(N)=O)c2)o1)[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The InChIKey is LYULHNZUMAZKGI-RECXWPGBSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-37(27-35-12-23(40-27)17-5-4-6-18(11-17)26(32)39)21-8-3-2-7-19(21)36-20-9-16-10-22(20)38(15-16)25-14-33-24(13-34-25)28(29,30)31/h4-6,11-14,16,19-22,36H,2-3,7-10,15H2,1H3,(H2,32,39)/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 555.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[(1R,2R)-2-[[(1R,4R,6S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 144513267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).