N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride

C32H31ClF2N4 — CID 67141796

About N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride

N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride (PubChem CID 67141796) has the molecular formula C32H31ClF2N4 and a molecular weight of 545.08 g/mol. Its IUPAC name is N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride
• PubChem CID: 67141796
• Molecular Formula: C32H31ClF2N4
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride
• SMILES: Cc1[nH]c2c(N3CCc4ccccc4C3)nc(C(Cc3cccc(F)c3)Nc3ccc(F)cc3)cc2c1C.Cl
• InChI: InChI=1S/C32H30F2N4.ClH/c1-20-21(2)35-31-28(20)18-30(37-32(31)38-15-14-23-7-3-4-8-24(23)19-38)29(17-22-6-5-9-26(34)16-22)36-27-12-10-25(33)11-13-27;/h3-13,16,18,29,35-36H,14-15,17,19H2,1-2H3;1H
• InChIKey: SEHYJCUWLPJGRL-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride?

The IUPAC name of N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride (CID 67141796) is N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride.

What is the SMILES notation for N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride?

The canonical SMILES for N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride is Cc1[nH]c2c(N3CCc4ccccc4C3)nc(C(Cc3cccc(F)c3)Nc3ccc(F)cc3)cc2c1C.Cl.

What is the InChIKey of N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride?

The InChIKey is SEHYJCUWLPJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4.ClH/c1-20-21(2)35-31-28(20)18-30(37-32(31)38-15-14-23-7-3-4-8-24(23)19-38)29(17-22-6-5-9-26(34)16-22)36-27-12-10-25(33)11-13-27;/h3-13,16,18,29,35-36H,14-15,17,19H2,1-2H3;1H.

What are the key properties of N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride?

N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 67141796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).