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

C25H28FN3O5 — CID 118561166

IUPAC(3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1n[nH]c(C(=O)N[C@H](CC(=O)O)CC(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O5/c1-14(2)12-17(13-20(30)31)27-25(32)24-21(15-8-10-16(26)11-9-15)23(28-29-24)22-18(33-3)6-5-7-19(22)34-4/h5-11,14,17H,12-13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyVVUDSZVQPHOBLI-KRWDZBQOSA-N
MW469.51 g/mol
LogP4.52
Rot. Bonds10

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

(3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 118561166) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
PubChem CID118561166
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name(3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1n[nH]c(C(=O)N[C@H](CC(=O)O)CC(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O5/c1-14(2)12-17(13-20(30)31)27-25(32)24-21(15-8-10-16(26)11-9-15)23(28-29-24)22-18(33-3)6-5-7-19(22)34-4/h5-11,14,17H,12-13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyVVUDSZVQPHOBLI-KRWDZBQOSA-N
XLogP4.52
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid (CID 118561166) is (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(OC)c1-c1n[nH]c(C(=O)N[C@H](CC(=O)O)CC(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is VVUDSZVQPHOBLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-14(2)12-17(13-20(30)31)27-25(32)24-21(15-8-10-16(26)11-9-15)23(28-29-24)22-18(33-3)6-5-7-19(22)34-4/h5-11,14,17H,12-13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 469.51 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(2,6-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 118561166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).