(3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H21F4N5O2 — CID 71276348

About (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71276348) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 71276348
• Molecular Formula: C23H21F4N5O2
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.16
• IUPAC Name: (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN/C=C(\CN)[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C23H21F4N5O2/c1-30-11-14(10-29)20-19(21(33)31-15-6-7-18(24)13(8-15)9-28)16-4-2-3-5-17(16)22(34)32(20)12-23(25,26)27/h2-8,11,19-20,30H,10,12,29H2,1H3,(H,31,33)/b14-11+/t19-,20+/m0/s1
• InChIKey: MRJGMPWOPJEGDV-APXBPELASA-N
• XLogP: 2.87
• TPSA: 111.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 71276348) is (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is CN/C=C(\CN)[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F.

What is the InChIKey of (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MRJGMPWOPJEGDV-APXBPELASA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-30-11-14(10-29)20-19(21(33)31-15-6-7-18(24)13(8-15)9-28)16-4-2-3-5-17(16)22(34)32(20)12-23(25,26)27/h2-8,11,19-20,30H,10,12,29H2,1H3,(H,31,33)/b14-11+/t19-,20+/m0/s1.

What are the key properties of (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 475.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71276348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).