[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone

C20H22FN3O — CID 175256481

IUPAC[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone
SMILESCC[C@H]1CC(NC(C)c2ccc(C(=O)c3cccnc3)c(F)c2)=CN1
InChIInChI=1S/C20H22FN3O/c1-3-16-10-17(12-23-16)24-13(2)14-6-7-18(19(21)9-14)20(25)15-5-4-8-22-11-15/h4-9,11-13,16,23-24H,3,10H2,1-2H3/t13?,16-/m0/s1
InChIKeyIHYBVSPMSXMZAQ-VYIIXAMBSA-N
MW339.41 g/mol
LogP3.72
Rot. Bonds6

About [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone

[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone (PubChem CID 175256481) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone
PubChem CID175256481
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone
SMILESCC[C@H]1CC(NC(C)c2ccc(C(=O)c3cccnc3)c(F)c2)=CN1
InChIInChI=1S/C20H22FN3O/c1-3-16-10-17(12-23-16)24-13(2)14-6-7-18(19(21)9-14)20(25)15-5-4-8-22-11-15/h4-9,11-13,16,23-24H,3,10H2,1-2H3/t13?,16-/m0/s1
InChIKeyIHYBVSPMSXMZAQ-VYIIXAMBSA-N
XLogP3.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone (CID 175256481) is [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone is CC[C@H]1CC(NC(C)c2ccc(C(=O)c3cccnc3)c(F)c2)=CN1.
What is the InChIKey of [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone?
The InChIKey is IHYBVSPMSXMZAQ-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-3-16-10-17(12-23-16)24-13(2)14-6-7-18(19(21)9-14)20(25)15-5-4-8-22-11-15/h4-9,11-13,16,23-24H,3,10H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone?
[4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone has a molecular weight of 339.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[(2S)-2-ethyl-2,3-dihydro-1H-pyrrol-4-yl]amino]ethyl]-2-fluorophenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 175256481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).