cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide

C27H31F4N5O2 — CID 178011574

About cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide (PubChem CID 178011574) has the molecular formula C27H31F4N5O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
• PubChem CID: 178011574
• Molecular Formula: C27H31F4N5O2
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.24
• IUPAC Name: cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)[C@@H]2C[C@@H]2C(=O)NC)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C27H31F4N5O2/c1-15(27(29,30)31)24-17-7-4-8-22(35-23-9-11-36(3)14-21(23)28)18(17)12-16(34-24)6-5-10-33-26(38)20-13-19(20)25(37)32-2/h4-8,12,19-21,23,35H,1,9-11,13-14H2,2-3H3,(H,32,37)(H,33,38)/b6-5+/t19-,20+,21-,23+/m0/s1
• InChIKey: SWFFFIZLDQBZLH-MEUQVQFBSA-N
• XLogP: 3.78
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?

The IUPAC name of cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide (CID 178011574) is cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide.

What is the SMILES notation for cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?

The canonical SMILES for cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide is C=C(c1nc(/C=C/CNC(=O)[C@@H]2C[C@@H]2C(=O)NC)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?

The InChIKey is SWFFFIZLDQBZLH-MEUQVQFBSA-N. The full InChI is InChI=1S/C27H31F4N5O2/c1-15(27(29,30)31)24-17-7-4-8-22(35-23-9-11-36(3)14-21(23)28)18(17)12-16(34-24)6-5-10-33-26(38)20-13-19(20)25(37)32-2/h4-8,12,19-21,23,35H,1,9-11,13-14H2,2-3H3,(H,32,37)(H,33,38)/b6-5+/t19-,20+,21-,23+/m0/s1.

What are the key properties of cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide?

cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide has a molecular weight of 533.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 178011574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).