3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid

C28H31FN6O4 — CID 142441401

IUPAC3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nc(C)c(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c1F
InChIInChI=1S/C28H31FN6O4/c1-6-35-27(29)24(16(3)31-35)28(38)34-10-9-17-7-8-18(11-19(17)14-34)21(13-23(36)37)20-12-22(39-5)26-25(15(20)2)30-32-33(26)4/h7-8,11-12,21H,6,9-10,13-14H2,1-5H3,(H,36,37)
InChIKeyCJCRHHVYKXKZLI-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.75
Rot. Bonds7

About 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid

3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 142441401) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID142441401
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nc(C)c(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c1F
InChIInChI=1S/C28H31FN6O4/c1-6-35-27(29)24(16(3)31-35)28(38)34-10-9-17-7-8-18(11-19(17)14-34)21(13-23(36)37)20-12-22(39-5)26-25(15(20)2)30-32-33(26)4/h7-8,11-12,21H,6,9-10,13-14H2,1-5H3,(H,36,37)
InChIKeyCJCRHHVYKXKZLI-UHFFFAOYSA-N
XLogP3.75
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 142441401) is 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is CCn1nc(C)c(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c1F.
What is the InChIKey of 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is CJCRHHVYKXKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-6-35-27(29)24(16(3)31-35)28(38)34-10-9-17-7-8-18(11-19(17)14-34)21(13-23(36)37)20-12-22(39-5)26-25(15(20)2)30-32-33(26)4/h7-8,11-12,21H,6,9-10,13-14H2,1-5H3,(H,36,37).
What are the key properties of 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 534.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 142441401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).