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

C22H19F3N4O5 — CID 117075588

IUPAC(3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)[C@H]2Cc3ccccc3C(=O)N2)ccc1-c1cn[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O3.C2HF3O2/c1-27-18-9-14(6-7-15(18)13-10-21-22-11-13)23-20(26)17-8-12-4-2-3-5-16(12)19(25)24-17;3-2(4,5)1(6)7/h2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25);(H,6,7)/t17-;/m1./s1
InChIKeyUNNGLRPFDZIOSE-UNTBIKODSA-N
MW476.41 g/mol
LogP3.01
Rot. Bonds4

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

(3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075588) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117075588
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name(3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)[C@H]2Cc3ccccc3C(=O)N2)ccc1-c1cn[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O3.C2HF3O2/c1-27-18-9-14(6-7-15(18)13-10-21-22-11-13)23-20(26)17-8-12-4-2-3-5-16(12)19(25)24-17;3-2(4,5)1(6)7/h2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25);(H,6,7)/t17-;/m1./s1
InChIKeyUNNGLRPFDZIOSE-UNTBIKODSA-N
XLogP3.01
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117075588) is (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)[C@H]2Cc3ccccc3C(=O)N2)ccc1-c1cn[nH]c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNNGLRPFDZIOSE-UNTBIKODSA-N. The full InChI is InChI=1S/C20H18N4O3.C2HF3O2/c1-27-18-9-14(6-7-15(18)13-10-21-22-11-13)23-20(26)17-8-12-4-2-3-5-16(12)19(25)24-17;3-2(4,5)1(6)7/h2-7,9-11,17H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25);(H,6,7)/t17-;/m1./s1.
What are the key properties of (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).