N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

About N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178011130) has the molecular formula C25H28F4N4O2 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

Molecular Properties

Compound Name	N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
PubChem CID	178011130
Molecular Formula	C25H28F4N4O2
Molecular Weight	492.52 g/mol
Exact Mass	492.21
IUPAC Name	N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
SMILES	CN1CC[C@@H](Nc2cccc3c(C4(C(F)(F)F)CO4)nc(/C=C/CNC(=O)C4CC4)cc23)[C@@H](F)C1
InChI	InChI=1S/C25H28F4N4O2/c1-33-11-9-21(19(26)13-33)32-20-6-2-5-17-18(20)12-16(4-3-10-30-23(34)15-7-8-15)31-22(17)24(14-35-24)25(27,28)29/h2-6,12,15,19,21,32H,7-11,13-14H2,1H3,(H,30,34)/b4-3+/t19-,21+,24?/m0/s1
InChIKey	JJNKGIXLZLEXPM-GODIUKRRSA-N
XLogP	4.02
TPSA	69.79 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The IUPAC name of N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178011130) is N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is CN1CC[C@@H](Nc2cccc3c(C4(C(F)(F)F)CO4)nc(/C=C/CNC(=O)C4CC4)cc23)[C@@H](F)C1.

What is the InChIKey of N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is JJNKGIXLZLEXPM-GODIUKRRSA-N. The full InChI is InChI=1S/C25H28F4N4O2/c1-33-11-9-21(19(26)13-33)32-20-6-2-5-17-18(20)12-16(4-3-10-30-23(34)15-7-8-15)31-22(17)24(14-35-24)25(27,28)29/h2-6,12,15,19,21,32H,7-11,13-14H2,1H3,(H,30,34)/b4-3+/t19-,21+,24?/m0/s1.

What are the key properties of N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178011130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).