(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C20H26FN3O2 — CID 95230608

IUPAC(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(F)cc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC(C)C)C1
InChIInChI=1S/C20H26FN3O2/c1-12(2)11-24-18-7-6-16(9-17(18)19(23-24)20(25)26)22-10-14-8-15(21)5-4-13(14)3/h4-5,8,12,16,22H,6-7,9-11H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyJEUZWNBEZXPCRY-INIZCTEOSA-N
MW359.45 g/mol
LogP3.33
Rot. Bonds6

About (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95230608) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95230608
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(F)cc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC(C)C)C1
InChIInChI=1S/C20H26FN3O2/c1-12(2)11-24-18-7-6-16(9-17(18)19(23-24)20(25)26)22-10-14-8-15(21)5-4-13(14)3/h4-5,8,12,16,22H,6-7,9-11H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyJEUZWNBEZXPCRY-INIZCTEOSA-N
XLogP3.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

[5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45162243
[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26219525
[(5S)-5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26140500
[5-[(3-fluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163484
[(5S)-5-[(2-methoxyphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26139947
[5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45165062
[(5R)-5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26213807
[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45162186
1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95206034
1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708427

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95230608) is (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1ccc(F)cc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC(C)C)C1.
What is the InChIKey of (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is JEUZWNBEZXPCRY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-12(2)11-24-18-7-6-16(9-17(18)19(23-24)20(25)26)22-10-14-8-15(21)5-4-13(14)3/h4-5,8,12,16,22H,6-7,9-11H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95230608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).