3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H21F2N3O4 — CID 170882374

IUPAC3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cn[nH]c1-c1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H21F2N3O4/c28-17-9-15(10-18(29)12-17)25-16(13-30-32-25)11-24(26(33)34)31-27(35)36-14-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-10,12-13,23-24H,11,14H2,(H,30,32)(H,31,35)(H,33,34)
InChIKeyMRYJLLIIZQBZDM-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.89
Rot. Bonds7

About 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882374) has the molecular formula C27H21F2N3O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882374
Molecular FormulaC27H21F2N3O4
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cn[nH]c1-c1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H21F2N3O4/c28-17-9-15(10-18(29)12-17)25-16(13-30-32-25)11-24(26(33)34)31-27(35)36-14-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-10,12-13,23-24H,11,14H2,(H,30,32)(H,31,35)(H,33,34)
InChIKeyMRYJLLIIZQBZDM-UHFFFAOYSA-N
XLogP4.89
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 165464929
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
CID 177277351
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 170882074
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid
CID 169025239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882374) is 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cn[nH]c1-c1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MRYJLLIIZQBZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O4/c28-17-9-15(10-18(29)12-17)25-16(13-30-32-25)11-24(26(33)34)31-27(35)36-14-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-10,12-13,23-24H,11,14H2,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 489.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).