(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H27F6N5O7 — CID 117075662

IUPAC(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3.2C2HF3O2/c1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;2*3-2(4,5)1(6)7/h3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);2*(H,6,7)/t20-;;/m1../s1
InChIKeyYMKKDKLBDRHZFC-FAVHNTAZSA-N
MW647.53 g/mol
LogP3.58
Rot. Bonds7

About (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075662) has the molecular formula C27H27F6N5O7 and a molecular weight of 647.53 g/mol. Its IUPAC name is (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075662
Molecular FormulaC27H27F6N5O7
Molecular Weight647.53 g/mol
Exact Mass647.18
IUPAC Name(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3.2C2HF3O2/c1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;2*3-2(4,5)1(6)7/h3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);2*(H,6,7)/t20-;;/m1../s1
InChIKeyYMKKDKLBDRHZFC-FAVHNTAZSA-N
XLogP3.58
TPSA173.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.53
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075662) is (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2C(=O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YMKKDKLBDRHZFC-FAVHNTAZSA-N. The full InChI is InChI=1S/C23H25N5O3.2C2HF3O2/c1-28(2)9-10-31-21-12-15(17-13-24-25-14-17)7-8-19(21)26-23(30)20-11-16-5-3-4-6-18(16)22(29)27-20;2*3-2(4,5)1(6)7/h3-8,12-14,20H,9-11H2,1-2H3,(H,24,25)(H,26,30)(H,27,29);2*(H,6,7)/t20-;;/m1../s1.
What are the key properties of (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).