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

C25H28FN3O5 — CID 118568646

IUPAC(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O5/c1-15(2)12-17(13-23(30)31)27-25(32)19-14-20(24-21(33-3)6-5-7-22(24)34-4)29(28-19)18-10-8-16(26)9-11-18/h5-11,14-15,17H,12-13H2,1-4H3,(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyTUNZYSMSTFSVDK-KRWDZBQOSA-N
MW469.51 g/mol
LogP4.31
Rot. Bonds10

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

(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 118568646) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID118568646
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O5/c1-15(2)12-17(13-23(30)31)27-25(32)19-14-20(24-21(33-3)6-5-7-22(24)34-4)29(28-19)18-10-8-16(26)9-11-18/h5-11,14-15,17H,12-13H2,1-4H3,(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyTUNZYSMSTFSVDK-KRWDZBQOSA-N
XLogP4.31
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 118568646) is (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(OC)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-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is TUNZYSMSTFSVDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-15(2)12-17(13-23(30)31)27-25(32)19-14-20(24-21(33-3)6-5-7-22(24)34-4)29(28-19)18-10-8-16(26)9-11-18/h5-11,14-15,17H,12-13H2,1-4H3,(H,27,32)(H,30,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 469.51 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 118568646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).