(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

C26H28FN3O7 — CID 118568789

IUPAC(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OCC(=O)O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O7/c1-15(2)11-17(12-23(31)32)28-26(35)19-13-20(30(29-19)18-9-7-16(27)8-10-18)25-21(36-3)5-4-6-22(25)37-14-24(33)34/h4-10,13,15,17H,11-12,14H2,1-3H3,(H,28,35)(H,31,32)(H,33,34)/t17-/m0/s1
InChIKeyIGJLLDSZYJWHMF-KRWDZBQOSA-N
MW513.52 g/mol
LogP3.77
Rot. Bonds12

About (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 118568789) has the molecular formula C26H28FN3O7 and a molecular weight of 513.52 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID118568789
Molecular FormulaC26H28FN3O7
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OCC(=O)O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O7/c1-15(2)11-17(12-23(31)32)28-26(35)19-13-20(30(29-19)18-9-7-16(27)8-10-18)25-21(36-3)5-4-6-22(25)37-14-24(33)34/h4-10,13,15,17H,11-12,14H2,1-3H3,(H,28,35)(H,31,32)(H,33,34)/t17-/m0/s1
InChIKeyIGJLLDSZYJWHMF-KRWDZBQOSA-N
XLogP3.77
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568500
(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
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
(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
5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 144973904
(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546097
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568825
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568744
2-[2-[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-3-[[(3S)-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3-hydroxyphenoxy]acetic acid
CID 176546085
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 118568789) is (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(OCC(=O)O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is IGJLLDSZYJWHMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN3O7/c1-15(2)11-17(12-23(31)32)28-26(35)19-13-20(30(29-19)18-9-7-16(27)8-10-18)25-21(36-3)5-4-6-22(25)37-14-24(33)34/h4-10,13,15,17H,11-12,14H2,1-3H3,(H,28,35)(H,31,32)(H,33,34)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 513.52 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 118568789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).