(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

C25H24FN3O7 — CID 176546107

IUPAC(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C25H24FN3O7/c1-14(2)10-16(11-22(31)32)27-25(35)18-12-19(29(28-18)17-8-6-15(26)7-9-17)24-20(30)4-3-5-21(24)36-13-23(33)34/h3-6,8,12,14,16,30H,10-11,13H2,1-2H3,(H,27,35)(H,31,32)(H,33,34)/t16-/m0/s1
InChIKeySSBNJWICHNKXOW-INIZCTEOSA-N
MW497.48 g/mol
LogP3.36
Rot. Bonds11

About (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 176546107) has the molecular formula C25H24FN3O7 and a molecular weight of 497.48 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID176546107
Molecular FormulaC25H24FN3O7
Molecular Weight497.48 g/mol
Exact Mass497.16
IUPAC Name(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C25H24FN3O7/c1-14(2)10-16(11-22(31)32)27-25(35)18-12-19(29(28-18)17-8-6-15(26)7-9-17)24-20(30)4-3-5-21(24)36-13-23(33)34/h3-6,8,12,14,16,30H,10-11,13H2,1-2H3,(H,27,35)(H,31,32)(H,33,34)/t16-/m0/s1
InChIKeySSBNJWICHNKXOW-INIZCTEOSA-N
XLogP3.36
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 176546107) is (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1.
What is the InChIKey of (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is SSBNJWICHNKXOW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN3O7/c1-14(2)10-16(11-22(31)32)27-25(35)18-12-19(29(28-18)17-8-6-15(26)7-9-17)24-20(30)4-3-5-21(24)36-13-23(33)34/h3-6,8,12,14,16,30H,10-11,13H2,1-2H3,(H,27,35)(H,31,32)(H,33,34)/t16-/m0/s1.
What are the key properties of (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 497.48 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 176546107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).