3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide

C21H26FN5O3 — CID 87302838

IUPAC3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide
SMILESNC(=O)CCN(C=O)c1ccc(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C21H26FN5O3/c22-16-3-1-2-15(12-16)6-9-24-21-18(27(14-28)11-8-19(23)30)4-5-20(25-21)26-10-7-17(29)13-26/h1-5,12,14,17,29H,6-11,13H2,(H2,23,30)(H,24,25)/t17-/m1/s1
InChIKeyBNCPCHBXMUWOGF-QGZVFWFLSA-N
MW415.47 g/mol
LogP1.28
Rot. Bonds10

About 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide

3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide (PubChem CID 87302838) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide.

Molecular Properties

Compound Name3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide
PubChem CID87302838
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide
SMILESNC(=O)CCN(C=O)c1ccc(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C21H26FN5O3/c22-16-3-1-2-15(12-16)6-9-24-21-18(27(14-28)11-8-19(23)30)4-5-20(25-21)26-10-7-17(29)13-26/h1-5,12,14,17,29H,6-11,13H2,(H2,23,30)(H,24,25)/t17-/m1/s1
InChIKeyBNCPCHBXMUWOGF-QGZVFWFLSA-N
XLogP1.28
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide?
The IUPAC name of 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide (CID 87302838) is 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide.
What is the SMILES notation for 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide?
The canonical SMILES for 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide is NC(=O)CCN(C=O)c1ccc(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide?
The InChIKey is BNCPCHBXMUWOGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-16-3-1-2-15(12-16)6-9-24-21-18(27(14-28)11-8-19(23)30)4-5-20(25-21)26-10-7-17(29)13-26/h1-5,12,14,17,29H,6-11,13H2,(H2,23,30)(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide?
3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide has a molecular weight of 415.47 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-formylamino]propanamide is sourced from PubChem (CID 87302838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).