(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)

C32H34F9N5O9 — CID 117077638

IUPAC(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)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O3.3C2HF3O2/c1-31-9-7-21(8-10-31)34-25-13-17(20-15-28-29-16-20)4-6-23(25)30-26(32)24-12-19-11-22(33-2)5-3-18(19)14-27-24;3*3-2(4,5)1(6)7/h3-6,11,13,15-16,21,24,27H,7-10,12,14H2,1-2H3,(H,28,29)(H,30,32);3*(H,6,7)/t24-;;;/m1.../s1
InChIKeyAENLOPUNJGDZHU-DYDNMMRMSA-N
MW803.63 g/mol
LogP5.11
Rot. Bonds6

About (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)

(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) (PubChem CID 117077638) has the molecular formula C32H34F9N5O9 and a molecular weight of 803.63 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID117077638
Molecular FormulaC32H34F9N5O9
Molecular Weight803.63 g/mol
Exact Mass803.22
IUPAC Name(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)
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O3.3C2HF3O2/c1-31-9-7-21(8-10-31)34-25-13-17(20-15-28-29-16-20)4-6-23(25)30-26(32)24-12-19-11-22(33-2)5-3-18(19)14-27-24;3*3-2(4,5)1(6)7/h3-6,11,13,15-16,21,24,27H,7-10,12,14H2,1-2H3,(H,28,29)(H,30,32);3*(H,6,7)/t24-;;;/m1.../s1
InChIKeyAENLOPUNJGDZHU-DYDNMMRMSA-N
XLogP5.11
TPSA203.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.63
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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) with MolForge

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Related Compounds

(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
(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900761
2-hydroxy-2-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117077587
(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
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66967172
(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
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
4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
CID 123423770
(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
1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)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 (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)?
The InChIKey is AENLOPUNJGDZHU-DYDNMMRMSA-N. The full InChI is InChI=1S/C26H31N5O3.3C2HF3O2/c1-31-9-7-21(8-10-31)34-25-13-17(20-15-28-29-16-20)4-6-23(25)30-26(32)24-12-19-11-22(33-2)5-3-18(19)14-27-24;3*3-2(4,5)1(6)7/h3-6,11,13,15-16,21,24,27H,7-10,12,14H2,1-2H3,(H,28,29)(H,30,32);3*(H,6,7)/t24-;;;/m1.../s1.
What are the key properties of (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)?
(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) has a molecular weight of 803.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 117077638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).