6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine

C29H30F4N4O — CID 166093643

About 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine

6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 166093643) has the molecular formula C29H30F4N4O and a molecular weight of 526.58 g/mol. Its IUPAC name is 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine
• PubChem CID: 166093643
• Molecular Formula: C29H30F4N4O
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine
• SMILES: C=C1NCCc2cc(-c3cc(-c4ccc(N5CCO[C@@H](C(C)C)C5)c(C(F)(F)F)c4)c(F)nc3N)ccc21
• InChI: InChI=1S/C29H30F4N4O/c1-16(2)26-15-37(10-11-38-26)25-7-5-19(13-24(25)29(31,32)33)22-14-23(28(34)36-27(22)30)18-4-6-21-17(3)35-9-8-20(21)12-18/h4-7,12-14,16,26,35H,3,8-11,15H2,1-2H3,(H2,34,36)/t26-/m1/s1
• InChIKey: IGNACELNQOUPRF-AREMUKBSSA-N
• XLogP: 6.13
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine (CID 166093643) is 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCO[C@@H](C(C)C)C5)c(C(F)(F)F)c4)c(F)nc3N)ccc21.

What is the InChIKey of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The InChIKey is IGNACELNQOUPRF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30F4N4O/c1-16(2)26-15-37(10-11-38-26)25-7-5-19(13-24(25)29(31,32)33)22-14-23(28(34)36-27(22)30)18-4-6-21-17(3)35-9-8-20(21)12-18/h4-7,12-14,16,26,35H,3,8-11,15H2,1-2H3,(H2,34,36)/t26-/m1/s1.

What are the key properties of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 526.58 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[(2S)-2-propan-2-ylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166093643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).