[(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H38F3N5O4 — CID 46214734

About [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 46214734) has the molecular formula C26H38F3N5O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 46214734
• Molecular Formula: C26H38F3N5O4
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.29
• IUPAC Name: [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@]1(N[C@@H]1CC[C@](C)(C(=O)N2C[C@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1)C(C)(C)O
• InChI: InChI=1S/C26H38F3N5O4/c1-23(2,36)25(7-8-38-15-20(25)37-4)32-16-5-6-24(3,10-16)22(35)34-14-17-9-18(34)13-33(17)21-12-30-11-19(31-21)26(27,28)29/h11-12,16-18,20,32,36H,5-10,13-15H2,1-4H3/t16-,17-,18+,20-,24+,25+/m1/s1
• InChIKey: QYXZZURWTJJLPT-MNZGIAECSA-N
• XLogP: 2.38
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 46214734) is [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@]1(N[C@@H]1CC[C@](C)(C(=O)N2C[C@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1)C(C)(C)O.

What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is QYXZZURWTJJLPT-MNZGIAECSA-N. The full InChI is InChI=1S/C26H38F3N5O4/c1-23(2,36)25(7-8-38-15-20(25)37-4)32-16-5-6-24(3,10-16)22(35)34-14-17-9-18(34)13-33(17)21-12-30-11-19(31-21)26(27,28)29/h11-12,16-18,20,32,36H,5-10,13-15H2,1-4H3/t16-,17-,18+,20-,24+,25+/m1/s1.

What are the key properties of [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

[(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 541.62 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[(3S,4S)-4-(2-hydroxypropan-2-yl)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 46214734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).