2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid

C25H24ClFN2O4 — CID 118694108

IUPAC2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)O)nc1
InChIInChI=1S/C25H24ClFN2O4/c1-25(2,3)33-24(32)29-20-12-10-18(26)22(27)21(20)16-9-11-19(28-14-16)17(23(30)31)13-15-7-5-4-6-8-15/h4-12,14,17H,13H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyCYHADCHZJRSRRY-UHFFFAOYSA-N
MW470.93 g/mol
LogP6.30
Rot. Bonds6

About 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid

2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid (PubChem CID 118694108) has the molecular formula C25H24ClFN2O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
PubChem CID118694108
Molecular FormulaC25H24ClFN2O4
Molecular Weight470.93 g/mol
Exact Mass470.14
IUPAC Name2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)O)nc1
InChIInChI=1S/C25H24ClFN2O4/c1-25(2,3)33-24(32)29-20-12-10-18(26)22(27)21(20)16-9-11-19(28-14-16)17(23(30)31)13-15-7-5-4-6-8-15/h4-12,14,17H,13H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyCYHADCHZJRSRRY-UHFFFAOYSA-N
XLogP6.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid (CID 118694108) is 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)O)nc1.
What is the InChIKey of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The InChIKey is CYHADCHZJRSRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O4/c1-25(2,3)33-24(32)29-20-12-10-18(26)22(27)21(20)16-9-11-19(28-14-16)17(23(30)31)13-15-7-5-4-6-8-15/h4-12,14,17H,13H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid has a molecular weight of 470.93 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118694108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).