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

C22H21F3N4O4 — CID 46900761

IUPAC(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2.C2HF3O2/c1-26-18-7-4-14-10-21-19(9-15(14)8-18)20(25)24-17-5-2-13(3-6-17)16-11-22-23-12-16;3-2(4,5)1(6)7/h2-8,11-12,19,21H,9-10H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-;/m1./s1
InChIKeyODYBLRDIDXBJHH-FSRHSHDFSA-N
MW462.43 g/mol
LogP3.37
Rot. Bonds4

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

(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46900761) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46900761
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2.C2HF3O2/c1-26-18-7-4-14-10-21-19(9-15(14)8-18)20(25)24-17-5-2-13(3-6-17)16-11-22-23-12-16;3-2(4,5)1(6)7/h2-8,11-12,19,21H,9-10H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-;/m1./s1
InChIKeyODYBLRDIDXBJHH-FSRHSHDFSA-N
XLogP3.37
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075979
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
(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
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 117075976
6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117076311
(3R)-6-methoxy-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076600
(3R)-N-[2-[3-(dimethylamino)-3-oxopropyl]sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076535
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66967172
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077800
6-N,6-N-dimethyl-3-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 117075463

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46900761) is (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)NC2.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODYBLRDIDXBJHH-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H20N4O2.C2HF3O2/c1-26-18-7-4-14-10-21-19(9-15(14)8-18)20(25)24-17-5-2-13(3-6-17)16-11-22-23-12-16;3-2(4,5)1(6)7/h2-8,11-12,19,21H,9-10H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-;/m1./s1.
What are the key properties of (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46900761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).