(2S)-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 135260802

IUPAC(2S)-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
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](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)/t21-/m0/s1
InChIKeyVLUIAZUYMMVESX-NRFANRHFSA-N
MW444.51 g/mol
LogP4.26
Rot. Bonds5

About (2S)-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

(2S)-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 135260802) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID135260802
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name(2S)-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
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](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)/t21-/m0/s1
InChIKeyVLUIAZUYMMVESX-NRFANRHFSA-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

Analyze (2S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 135260802) is (2S)-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 (2S)-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 (2S)-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(C[C@H](N)C(=O)N4CCc5ccccc5C4)cc3F)c12.
What is the InChIKey of (2S)-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-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 135260802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).