(2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C23H30FN3O — CID 175256441

About (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

(2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256441) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

• Compound Name: (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
• PubChem CID: 175256441
• Molecular Formula: C23H30FN3O
• Molecular Weight: 383.51 g/mol
• Exact Mass: 383.24
• IUPAC Name: (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
• SMILES: CC[C@H]1CC(NC(C)c2ccc(Oc3ccnc(C(C)(C)C)c3)c(F)c2)=CN1
• InChI: InChI=1S/C23H30FN3O/c1-6-17-12-18(14-26-17)27-15(2)16-7-8-21(20(24)11-16)28-19-9-10-25-22(13-19)23(3,4)5/h7-11,13-15,17,26-27H,6,12H2,1-5H3/t15?,17-/m0/s1
• InChIKey: ONNMAUGIVZGWGT-LWKPJOBUSA-N
• XLogP: 5.57
• TPSA: 46.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?

The IUPAC name of (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256441) is (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

What is the SMILES notation for (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?

The canonical SMILES for (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2ccc(Oc3ccnc(C(C)(C)C)c3)c(F)c2)=CN1.

What is the InChIKey of (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?

The InChIKey is ONNMAUGIVZGWGT-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-6-17-12-18(14-26-17)27-15(2)16-7-8-21(20(24)11-16)28-19-9-10-25-22(13-19)23(3,4)5/h7-11,13-15,17,26-27H,6,12H2,1-5H3/t15?,17-/m0/s1.

What are the key properties of (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?

(2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 383.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).