N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C24H26F3N5O2 — CID 175681746

IUPACN-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C(C)=C(C(F)(F)F)C(=O)C4)[C@H](C)C2)cn1
InChIInChI=1S/C24H26F3N5O2/c1-14-12-32(18-4-5-20(30-10-18)23(34)28-3)7-6-31(14)13-17-8-16-9-21(33)22(24(25,26)27)15(2)19(16)11-29-17/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3,(H,28,34)/t14-/m1/s1
InChIKeyWKWSLGAPOYCTKC-CQSZACIVSA-N
MW473.50 g/mol
LogP3.01
Rot. Bonds4

About N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 175681746) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID175681746
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC NameN-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C(C)=C(C(F)(F)F)C(=O)C4)[C@H](C)C2)cn1
InChIInChI=1S/C24H26F3N5O2/c1-14-12-32(18-4-5-20(30-10-18)23(34)28-3)7-6-31(14)13-17-8-16-9-21(33)22(24(25,26)27)15(2)19(16)11-29-17/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3,(H,28,34)/t14-/m1/s1
InChIKeyWKWSLGAPOYCTKC-CQSZACIVSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46179491
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CID 59226389
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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 175681746) is N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cc4c(cn3)C(C)=C(C(F)(F)F)C(=O)C4)[C@H](C)C2)cn1.
What is the InChIKey of N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is WKWSLGAPOYCTKC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-14-12-32(18-4-5-20(30-10-18)23(34)28-3)7-6-31(14)13-17-8-16-9-21(33)22(24(25,26)27)15(2)19(16)11-29-17/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3,(H,28,34)/t14-/m1/s1.
What are the key properties of N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(3R)-3-methyl-4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 175681746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).