2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

C26H25FN4O2 — CID 135260804

IUPAC2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCc5ccccc5C4)cc3F)c12
InChIInChI=1S/C26H25FN4O2/c1-16-14-30-25-24(16)23(8-10-29-25)33-22-7-6-17(12-20(22)27)13-21(28)26(32)31-11-9-18-4-2-3-5-19(18)15-31/h2-8,10,12,14,21H,9,11,13,15,28H2,1H3,(H,29,30)
InChIKeyVLUIAZUYMMVESX-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.26
Rot. Bonds5

About 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 135260804) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
PubChem CID135260804
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCc5ccccc5C4)cc3F)c12
InChIInChI=1S/C26H25FN4O2/c1-16-14-30-25-24(16)23(8-10-29-25)33-22-7-6-17(12-20(22)27)13-21(28)26(32)31-11-9-18-4-2-3-5-19(18)15-31/h2-8,10,12,14,21H,9,11,13,15,28H2,1H3,(H,29,30)
InChIKeyVLUIAZUYMMVESX-UHFFFAOYSA-N
XLogP4.26
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 135260804) is 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCc5ccccc5C4)cc3F)c12.
What is the InChIKey of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is VLUIAZUYMMVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-16-14-30-25-24(16)23(8-10-29-25)33-22-7-6-17(12-20(22)27)13-21(28)26(32)31-11-9-18-4-2-3-5-19(18)15-31/h2-8,10,12,14,21H,9,11,13,15,28H2,1H3,(H,29,30).
What are the key properties of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 444.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 135260804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).