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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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).