N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

C26H31F3N4O — CID 178010621

About N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178010621) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• PubChem CID: 178010621
• Molecular Formula: C26H31F3N4O
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.24
• IUPAC Name: N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(N[C@@H]3CCC[C@@H]3N(C)C)cccc12)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O/c1-16(26(27,28)29)24-19-8-4-9-21(32-22-10-5-11-23(22)33(2)3)20(19)15-18(31-24)7-6-14-30-25(34)17-12-13-17/h4,6-9,15,17,22-23,32H,1,5,10-14H2,2-3H3,(H,30,34)/b7-6+/t22-,23+/m1/s1
• InChIKey: YLBVJWAVNPQRTQ-ZLHQQMCGSA-N
• XLogP: 5.24
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The IUPAC name of N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178010621) is N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(N[C@@H]3CCC[C@@H]3N(C)C)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is YLBVJWAVNPQRTQ-ZLHQQMCGSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-16(26(27,28)29)24-19-8-4-9-21(32-22-10-5-11-23(22)33(2)3)20(19)15-18(31-24)7-6-14-30-25(34)17-12-13-17/h4,6-9,15,17,22-23,32H,1,5,10-14H2,2-3H3,(H,30,34)/b7-6+/t22-,23+/m1/s1.

What are the key properties of N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 472.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178010621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).