[4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol

C28H32F4N4O3 — CID 170255158

About [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol

[4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol (PubChem CID 170255158) has the molecular formula C28H32F4N4O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol.

Molecular Properties

• Compound Name: [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol
• PubChem CID: 170255158
• Molecular Formula: C28H32F4N4O3
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.24
• IUPAC Name: [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol
• SMILES: CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1
• InChI: InChI=1S/C28H32F4N4O3/c1-3-35-13-11-23(21(29)16-35)34-22-7-4-8-25-20(22)15-19(36(25)17-28(30,31)32)6-5-12-33-24-10-9-18(27(37)38)14-26(24)39-2/h4,7-10,14-15,21,23,27,33-34,37-38H,3,11-13,16-17H2,1-2H3/t21-,23+/m1/s1
• InChIKey: BKRMPSREQJITTJ-GGAORHGYSA-N
• XLogP: 4.50
• TPSA: 81.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol?

The IUPAC name of [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol (CID 170255158) is [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol.

What is the SMILES notation for [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol?

The canonical SMILES for [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol is CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.

What is the InChIKey of [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol?

The InChIKey is BKRMPSREQJITTJ-GGAORHGYSA-N. The full InChI is InChI=1S/C28H32F4N4O3/c1-3-35-13-11-23(21(29)16-35)34-22-7-4-8-25-20(22)15-19(36(25)17-28(30,31)32)6-5-12-33-24-10-9-18(27(37)38)14-26(24)39-2/h4,7-10,14-15,21,23,27,33-34,37-38H,3,11-13,16-17H2,1-2H3/t21-,23+/m1/s1.

What are the key properties of [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol?

[4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol has a molecular weight of 548.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]methanediol is sourced from PubChem (CID 170255158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).