[4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C27H29F4N3O3 — CID 177182942

About [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 177182942) has the molecular formula C27H29F4N3O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 177182942
• Molecular Formula: C27H29F4N3O3
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.21
• IUPAC Name: [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: CC(C)(O)[C@H]1CCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2C1
• InChI: InChI=1S/C27H29F4N3O3/c1-26(2,36)17-5-8-21-19(13-17)23-22(20(28)14-32-24(23)33-21)15-9-11-34(12-10-15)25(35)16-3-6-18(7-4-16)37-27(29,30)31/h3-4,6-7,14-15,17,36H,5,8-13H2,1-2H3,(H,32,33)/t17-/m0/s1
• InChIKey: FSGNLFPEYZWDHT-KRWDZBQOSA-N
• XLogP: 5.50
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 177182942) is [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CC(C)(O)[C@H]1CCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2C1.

What is the InChIKey of [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The InChIKey is FSGNLFPEYZWDHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F4N3O3/c1-26(2,36)17-5-8-21-19(13-17)23-22(20(28)14-32-24(23)33-21)15-9-11-34(12-10-15)25(35)16-3-6-18(7-4-16)37-27(29,30)31/h3-4,6-7,14-15,17,36H,5,8-13H2,1-2H3,(H,32,33)/t17-/m0/s1.

What are the key properties of [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

[4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 519.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 177182942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).