2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid

C28H24FN3O4 — CID 170882074

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O4/c1-17-18(15-30-32(17)20-12-10-19(29)11-13-20)14-26(27(33)34)31-28(35)36-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,25-26H,14,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyKFEDWKCRLUFEDN-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.85
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid (PubChem CID 170882074) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid
PubChem CID170882074
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O4/c1-17-18(15-30-32(17)20-12-10-19(29)11-13-20)14-26(27(33)34)31-28(35)36-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,25-26H,14,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyKFEDWKCRLUFEDN-UHFFFAOYSA-N
XLogP4.85
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882374
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 165464929
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 146591605
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 170882557
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882781

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid (CID 170882074) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid is Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The InChIKey is KFEDWKCRLUFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-17-18(15-30-32(17)20-12-10-19(29)11-13-20)14-26(27(33)34)31-28(35)36-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,25-26H,14,16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid has a molecular weight of 485.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 170882074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).