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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Related Compounds

AZ-4217
CID 57406537
5-[(1R)-3-amino-4,6-difluoro-1-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
CID 71453617
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]prop-2-enamide
CID 10270128
1-Ethyl-5-[(4S,5S)-4-(4-fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-3-methylpyridin-2(1H)-one
CID 10341402
1-Ethyl-5-[(4S,5S)-4-(4-fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyridin-2(1H)-one
CID 10363209
5-[(4S,5S)-4-(4-Fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-1-propylpyridin-2(1H)-one
CID 10364093
5-[(4S,5S)-4-(4-Fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-1-(propan-2-yl)pyridin-2(1H)-one
CID 11742181
6-[(4S,5S)-4-(4-Fluorophenyl)-4-(6-fluoropyridin-3-yl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-3-methylpyridin-2(1H)-one
CID 54580489
5-(3-Amino-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-1-yl)-1-ethyl-3-methylpyridin-2(1H)-one
CID 57406717
5-(3-(3-Amino-1-(1-ethyl-5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-1H-isoindol-1-yl)phenyl)nicotinonitrile
CID 57406719
5-(3-Amino-4-fluoro-1-(3-(5-fluoropyridin-3-yl)phenyl)-1H-isoindol-1-yl)-1-ethyl-3-methylpyridin-2(1H)-one
CID 57406720
6-(3,5-difluorophenyl)-2-[3-(5-methylpyridin-2-yl)benzyl]-2H-pyridazin-3-one
CID 59484894

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).