2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid

C26H24FN5O3 — CID 178178518

IUPAC2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C26H24FN5O3/c27-22-9-6-18(7-10-22)12-13-28-25(19-4-2-1-3-5-19)26(35)31-23-11-8-20(14-29-23)21-15-30-32(16-21)17-24(33)34/h1-11,14-16,25,28H,12-13,17H2,(H,33,34)(H,29,31,35)/t25-/m1/s1
InChIKeyIAOKCMTWXYURLW-RUZDIDTESA-N
MW473.51 g/mol
LogP3.68
Rot. Bonds10

About 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid

2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid (PubChem CID 178178518) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid
PubChem CID178178518
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C26H24FN5O3/c27-22-9-6-18(7-10-22)12-13-28-25(19-4-2-1-3-5-19)26(35)31-23-11-8-20(14-29-23)21-15-30-32(16-21)17-24(33)34/h1-11,14-16,25,28H,12-13,17H2,(H,33,34)(H,29,31,35)/t25-/m1/s1
InChIKeyIAOKCMTWXYURLW-RUZDIDTESA-N
XLogP3.68
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid (CID 178178518) is 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)nc2)cn1.
What is the InChIKey of 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid?
The InChIKey is IAOKCMTWXYURLW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24FN5O3/c27-22-9-6-18(7-10-22)12-13-28-25(19-4-2-1-3-5-19)26(35)31-23-11-8-20(14-29-23)21-15-30-32(16-21)17-24(33)34/h1-11,14-16,25,28H,12-13,17H2,(H,33,34)(H,29,31,35)/t25-/m1/s1.
What are the key properties of 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid?
2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid has a molecular weight of 473.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(2R)-2-[2-(4-fluorophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 178178518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).