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

C26H27F5N4O2 — CID 177182721

About [4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-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-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 177182721) has the molecular formula C26H27F5N4O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is [4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-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-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 177182721
• Molecular Formula: C26H27F5N4O2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.21
• IUPAC Name: [4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@@H](NCCF)CC4)CC1
• InChI: InChI=1S/C26H27F5N4O2/c27-9-10-32-17-3-6-21-19(13-17)23-22(20(28)14-33-24(23)34-21)15-7-11-35(12-8-15)25(36)16-1-4-18(5-2-16)37-26(29,30)31/h1-2,4-5,14-15,17,32H,3,6-13H2,(H,33,34)/t17-/m0/s1
• InChIKey: YBJHZUWQZJHPIP-KRWDZBQOSA-N
• XLogP: 5.04
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	5.04
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-fluoroethylamino)-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-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 177182721) is [4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-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-fluoroethylamino)-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-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@@H](NCCF)CC4)CC1.

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

The InChIKey is YBJHZUWQZJHPIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F5N4O2/c27-9-10-32-17-3-6-21-19(13-17)23-22(20(28)14-33-24(23)34-21)15-7-11-35(12-8-15)25(36)16-1-4-18(5-2-16)37-26(29,30)31/h1-2,4-5,14-15,17,32H,3,6-13H2,(H,33,34)/t17-/m0/s1.

What are the key properties of [4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-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-fluoroethylamino)-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 522.52 g/mol, XLogP of 5.04, 6 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-fluoroethylamino)-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 177182721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).