1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C27H28FN7O — CID 118396151

IUPAC1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2cccc3c2CN(c2ccc(F)cn2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H28FN7O/c1-19-15-32(12-13-35(19)26(36)17-34-18-31-23-5-3-10-29-27(23)34)24-6-2-4-20-9-11-33(16-22(20)24)25-8-7-21(28)14-30-25/h2-8,10,14,18-19H,9,11-13,15-17H2,1H3/t19-/m1/s1
InChIKeyZESKPPHNIPNHOY-LJQANCHMSA-N
MW485.57 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396151) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID118396151
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2cccc3c2CN(c2ccc(F)cn2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H28FN7O/c1-19-15-32(12-13-35(19)26(36)17-34-18-31-23-5-3-10-29-27(23)34)24-6-2-4-20-9-11-33(16-22(20)24)25-8-7-21(28)14-30-25/h2-8,10,14,18-19H,9,11-13,15-17H2,1H3/t19-/m1/s1
InChIKeyZESKPPHNIPNHOY-LJQANCHMSA-N
XLogP3.27
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone 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 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396151) is 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2cccc3c2CN(c2ccc(F)cn2)CC3)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is ZESKPPHNIPNHOY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-19-15-32(12-13-35(19)26(36)17-34-18-31-23-5-3-10-29-27(23)34)24-6-2-4-20-9-11-33(16-22(20)24)25-8-7-21(28)14-30-25/h2-8,10,14,18-19H,9,11-13,15-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 485.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-(5-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).