methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate

C18H20FN3O3 — CID 124624899

IUPACmethyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)14(11-5-7-12(19)8-6-11)9-20-17(23)13-3-2-4-16-15(13)10-21-22-16/h5-8,10,13-14H,2-4,9H2,1H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyCWXGCNHTGCSWCK-KBPBESRZSA-N
MW345.37 g/mol
LogP2.04
Rot. Bonds5

About methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate

methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate (PubChem CID 124624899) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate
PubChem CID124624899
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)14(11-5-7-12(19)8-6-11)9-20-17(23)13-3-2-4-16-15(13)10-21-22-16/h5-8,10,13-14H,2-4,9H2,1H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyCWXGCNHTGCSWCK-KBPBESRZSA-N
XLogP2.04
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

(4S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 96997674
N-hydroxy-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 130625748
N-[(2-cyclobutyloxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126795440
methyl 3-(cyclopropylamino)-2-(4-fluorophenyl)propanoate
CID 117245047
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126772649
N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126783511
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl (2R)-2-(4-fluorophenyl)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoate
CID 99837257
(4S)-N-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 124840840

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate (CID 124624899) is methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate is COC(=O)[C@@H](CNC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate?
The InChIKey is CWXGCNHTGCSWCK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-18(24)14(11-5-7-12(19)8-6-11)9-20-17(23)13-3-2-4-16-15(13)10-21-22-16/h5-8,10,13-14H,2-4,9H2,1H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate?
methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate has a molecular weight of 345.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-fluorophenyl)-3-[[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 124624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).