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

C27H27FN4O — CID 166093628

IUPAC6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CC=C(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C27H27FN4O/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/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyQAGUIQFUZBGEOL-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.53
Rot. Bonds4

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

6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093628) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-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-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093628
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CC=C(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C27H27FN4O/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/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyQAGUIQFUZBGEOL-UHFFFAOYSA-N
XLogP4.53
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.53
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-yl-2,5-dihydropyrrol-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-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093628) is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-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-yl-2,5-dihydropyrrol-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-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CC=C(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-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is QAGUIQFUZBGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/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/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H2,29,31)(H,30,33).
What are the key properties of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 4.53, 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-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).