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

C24H24FN3O5 — CID 176546074

IUPAC(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1C1=C=C=C(F)C=C1
InChIInChI=1S/C24H24FN3O5/c1-14(2)11-16(12-22(30)31)26-24(32)18-13-19(23-20(29)5-4-6-21(23)33-3)28(27-18)17-9-7-15(25)8-10-17/h4-7,9,13-14,16,29H,11-12H2,1-3H3,(H,26,32)(H,30,31)/t16-/m0/s1
InChIKeyIKLOJAVPVDTQEI-INIZCTEOSA-N
MW453.47 g/mol
LogP3.90
Rot. Bonds9

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

(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 176546074) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID176546074
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1C1=C=C=C(F)C=C1
InChIInChI=1S/C24H24FN3O5/c1-14(2)11-16(12-22(30)31)26-24(32)18-13-19(23-20(29)5-4-6-21(23)33-3)28(27-18)17-9-7-15(25)8-10-17/h4-7,9,13-14,16,29H,11-12H2,1-3H3,(H,26,32)(H,30,31)/t16-/m0/s1
InChIKeyIKLOJAVPVDTQEI-INIZCTEOSA-N
XLogP3.90
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 176546074) is (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1C1=C=C=C(F)C=C1.
What is the InChIKey of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is IKLOJAVPVDTQEI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-14(2)11-16(12-22(30)31)26-24(32)18-13-19(23-20(29)5-4-6-21(23)33-3)28(27-18)17-9-7-15(25)8-10-17/h4-7,9,13-14,16,29H,11-12H2,1-3H3,(H,26,32)(H,30,31)/t16-/m0/s1.
What are the key properties of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 453.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 176546074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).