6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C27H29FN4O — CID 166093793

IUPAC6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCC(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C27H29FN4O/c1-16(2)32-12-10-21(15-32)17-3-5-18(6-4-17)23-14-24(26(29)31-25(23)28)19-7-8-22-20(13-19)9-11-30-27(22)33/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyFESFCLUQNBBJMU-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.62
Rot. Bonds4

About 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093793) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093793
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCC(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C27H29FN4O/c1-16(2)32-12-10-21(15-32)17-3-5-18(6-4-17)23-14-24(26(29)31-25(23)28)19-7-8-22-20(13-19)9-11-30-27(22)33/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyFESFCLUQNBBJMU-UHFFFAOYSA-N
XLogP4.62
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

WO2022070068, Example 2
CID 163200359
N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide
CID 60147024
1-N-[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide
CID 57748430
4-N-[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide
CID 57748515
1-amino-N-cyclopropyl-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71679299
N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71679784
1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide
CID 71679785
N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-Naphthalenecarboxamide
CID 153583246
N-[(1R)-1-(6-aminopyridin-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 153583454
8-amino-2-cyclohexyl-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168271795
8-amino-2-cyclohexyl-5-[4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168273934
8-amino-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylcyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one
CID 168296388

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093793) is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCC(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FESFCLUQNBBJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-16(2)32-12-10-21(15-32)17-3-5-18(6-4-17)23-14-24(26(29)31-25(23)28)19-7-8-22-20(13-19)9-11-30-27(22)33/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H2,29,31)(H,30,33).
What are the key properties of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 444.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).