(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

C30H32F9N5O9 — CID 117076481

About (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076481) has the molecular formula C30H32F9N5O9 and a molecular weight of 777.59 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076481
• Molecular Formula: C30H32F9N5O9
• Molecular Weight: 777.59 g/mol
• Exact Mass: 777.21
• IUPAC Name: (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N5O3.3C2HF3O2/c1-29(2)8-9-32-23-12-16(19-14-26-27-15-19)5-7-21(23)28-24(30)22-11-18-10-20(31-3)6-4-17(18)13-25-22;3*3-2(4,5)1(6)7/h4-7,10,12,14-15,22,25H,8-9,11,13H2,1-3H3,(H,26,27)(H,28,30);3*(H,6,7)/t22-;;;/m0.../s1
• InChIKey: HIQOGBRTXDGWEG-NNUMAELLSA-N
• XLogP: 4.58
• TPSA: 203.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117076481) is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HIQOGBRTXDGWEG-NNUMAELLSA-N. The full InChI is InChI=1S/C24H29N5O3.3C2HF3O2/c1-29(2)8-9-32-23-12-16(19-14-26-27-15-19)5-7-21(23)28-24(30)22-11-18-10-20(31-3)6-4-17(18)13-25-22;3*3-2(4,5)1(6)7/h4-7,10,12,14-15,22,25H,8-9,11,13H2,1-3H3,(H,26,27)(H,28,30);3*(H,6,7)/t22-;;;/m0.../s1.

What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 777.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).