N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide

C28H33F4N5O — CID 178010938

About N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide

N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide (PubChem CID 178010938) has the molecular formula C28H33F4N5O and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide
• PubChem CID: 178010938
• Molecular Formula: C28H33F4N5O
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide
• SMILES: C=C(c1nc(NCC2CC(NC(=O)C3CC3)C2)cc2c(/N=C3\CCN(C)CC[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C28H33F4N5O/c1-16(28(30,31)32)26-20-4-3-5-23(35-24-9-11-37(2)10-8-22(24)29)21(20)14-25(36-26)33-15-17-12-19(13-17)34-27(38)18-6-7-18/h3-5,14,17-19,22H,1,6-13,15H2,2H3,(H,33,36)(H,34,38)/b35-24+/t17?,19?,22-/m0/s1
• InChIKey: HQYUHOLNPJLTJQ-XNQDLCFTSA-N
• XLogP: 5.66
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide (CID 178010938) is N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide is C=C(c1nc(NCC2CC(NC(=O)C3CC3)C2)cc2c(/N=C3\CCN(C)CC[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide?

The InChIKey is HQYUHOLNPJLTJQ-XNQDLCFTSA-N. The full InChI is InChI=1S/C28H33F4N5O/c1-16(28(30,31)32)26-20-4-3-5-23(35-24-9-11-37(2)10-8-22(24)29)21(20)14-25(36-26)33-15-17-12-19(13-17)34-27(38)18-6-7-18/h3-5,14,17-19,22H,1,6-13,15H2,2H3,(H,33,36)(H,34,38)/b35-24+/t17?,19?,22-/m0/s1.

What are the key properties of N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide?

N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide has a molecular weight of 531.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-[[(5S)-5-fluoro-1-methylazepan-4-ylidene]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]methyl]cyclobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 178010938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).