5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

C30H25FN4O — CID 57407296

IUPAC5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIInChI=1S/C30H25FN4O/c1-4-8-20-13-14-33-26(16-20)21-9-6-10-22(17-21)30(23-15-19(3)29(36)35(5-2)18-23)24-11-7-12-25(31)27(24)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
InChIKeyGTAHYWCJADHESY-PMERELPUSA-N
MW476.56 g/mol
LogP4.76
Rot. Bonds4

About 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 57407296) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
PubChem CID57407296
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIInChI=1S/C30H25FN4O/c1-4-8-20-13-14-33-26(16-20)21-9-6-10-22(17-21)30(23-15-19(3)29(36)35(5-2)18-23)24-11-7-12-25(31)27(24)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
InChIKeyGTAHYWCJADHESY-PMERELPUSA-N
XLogP4.76
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (CID 57407296) is 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is CC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1.
What is the InChIKey of 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is GTAHYWCJADHESY-PMERELPUSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-4-8-20-13-14-33-26(16-20)21-9-6-10-22(17-21)30(23-15-19(3)29(36)35(5-2)18-23)24-11-7-12-25(31)27(24)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1.
What are the key properties of 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 476.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-3-amino-4-fluoro-1-[3-(4-prop-1-ynyl-2-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 57407296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).