N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide

C26H27F3N2O2 — CID 118940153

About N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide (PubChem CID 118940153) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide
• PubChem CID: 118940153
• Molecular Formula: C26H27F3N2O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide
• SMILES: C#CCC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
• InChI: InChI=1S/C26H27F3N2O2/c1-3-4-25(32)30-17(2)19-7-5-18(6-8-19)13-31-14-20-9-10-22(11-23(20)24(27)15-31)33-16-21-12-26(21,28)29/h1,5-11,17,21,24H,4,12-16H2,2H3,(H,30,32)/t17-,21?,24?/m0/s1
• InChIKey: CZCUFVOLTMGYNY-BDZVNLADSA-N
• XLogP: 4.95
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide?

The IUPAC name of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide (CID 118940153) is N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide.

What is the SMILES notation for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide?

The canonical SMILES for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide is C#CCC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide?

The InChIKey is CZCUFVOLTMGYNY-BDZVNLADSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-3-4-25(32)30-17(2)19-7-5-18(6-8-19)13-31-14-20-9-10-22(11-23(20)24(27)15-31)33-16-21-12-26(21,28)29/h1,5-11,17,21,24H,4,12-16H2,2H3,(H,30,32)/t17-,21?,24?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide?

N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide has a molecular weight of 456.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide is sourced from PubChem (CID 118940153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).