4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

C27H26FN3O3 — CID 23016749

IUPAC4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H26FN3O3/c1-18(21-12-13-24(28)23-8-3-2-7-22(21)23)27(34)30-25-16-19(17-31-15-5-14-29-31)10-11-20(25)6-4-9-26(32)33/h2-3,5,7-8,10-16,18H,4,6,9,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyPNIDTYCKEFEZOW-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.37
Rot. Bonds9

About 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid

4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (PubChem CID 23016749) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
PubChem CID23016749
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H26FN3O3/c1-18(21-12-13-24(28)23-8-3-2-7-22(21)23)27(34)30-25-16-19(17-31-15-5-14-29-31)10-11-20(25)6-4-9-26(32)33/h2-3,5,7-8,10-16,18H,4,6,9,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyPNIDTYCKEFEZOW-UHFFFAOYSA-N
XLogP5.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647514
3-(4-{[4-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647517
Ono-AE3-240
CID 15984632
3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(1Hpyrazol-1-ylmethyl)phenyl]propanoic aci
CID 23017180
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784
2-[5-Ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346040
2-[5-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071675
2-[3-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071699
2-[1-[[2-Fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071844
2-[2-[[4-[3-(Aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
CID 139560599
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
CID 139561812
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 163663786

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid (CID 23016749) is 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is CC(C(=O)Nc1cc(Cn2cccn2)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
The InChIKey is PNIDTYCKEFEZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-18(21-12-13-24(28)23-8-3-2-7-22(21)23)27(34)30-25-16-19(17-31-15-5-14-29-31)10-11-20(25)6-4-9-26(32)33/h2-3,5,7-8,10-16,18H,4,6,9,17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid?
4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 23016749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).