(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C28H34FN3O6 — CID 11997882

IUPAC(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C28H34FN3O6/c1-17(2)25-26(27(37)31(4)15-19-8-6-5-7-18(19)3)30-32(21-11-9-20(29)10-12-21)28(25)38-16-23(34)13-22(33)14-24(35)36/h5-12,17,22-23,33-34H,13-16H2,1-4H3,(H,35,36)/t22-,23+/m1/s1
InChIKeyTYFPWPMCKNSKKB-PKTZIBPZSA-N
MW527.59 g/mol
LogP3.68
Rot. Bonds12

About (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11997882) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11997882
Molecular FormulaC28H34FN3O6
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C28H34FN3O6/c1-17(2)25-26(27(37)31(4)15-19-8-6-5-7-18(19)3)30-32(21-11-9-20(29)10-12-21)28(25)38-16-23(34)13-22(33)14-24(35)36/h5-12,17,22-23,33-34H,13-16H2,1-4H3,(H,35,36)/t22-,23+/m1/s1
InChIKeyTYFPWPMCKNSKKB-PKTZIBPZSA-N
XLogP3.68
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11997882) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is Cc1ccccc1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.
What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is TYFPWPMCKNSKKB-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-17(2)25-26(27(37)31(4)15-19-8-6-5-7-18(19)3)30-32(21-11-9-20(29)10-12-21)28(25)38-16-23(34)13-22(33)14-24(35)36/h5-12,17,22-23,33-34H,13-16H2,1-4H3,(H,35,36)/t22-,23+/m1/s1.
What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 527.59 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11997882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).