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

C29H32FN3O7 — CID 176546085

IUPAC2-[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
SMILESCC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C29H32FN3O7/c1-17(2)13-19(14-26(37)40-29(3,4)5)31-28(38)21-15-22(33(32-21)20-11-9-18(30)10-12-20)27-23(34)7-6-8-24(27)39-16-25(35)36/h6-9,11,15,17,19,34H,13-14,16H2,1-5H3,(H,31,38)(H,35,36)/t19-/m0/s1
InChIKeyQVJBYCHVOMWNDV-IBGZPJMESA-N
MW553.59 g/mol
LogP4.61
Rot. Bonds11

About 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

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 (PubChem CID 176546085) has the molecular formula C29H32FN3O7 and a molecular weight of 553.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176546085
Molecular FormulaC29H32FN3O7
Molecular Weight553.59 g/mol
Exact Mass553.22
IUPAC Name2-[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
SMILESCC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1
InChIInChI=1S/C29H32FN3O7/c1-17(2)13-19(14-26(37)40-29(3,4)5)31-28(38)21-15-22(33(32-21)20-11-9-18(30)10-12-20)27-23(34)7-6-8-24(27)39-16-25(35)36/h6-9,11,15,17,19,34H,13-14,16H2,1-5H3,(H,31,38)(H,35,36)/t19-/m0/s1
InChIKeyQVJBYCHVOMWNDV-IBGZPJMESA-N
XLogP4.61
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1cc(-c2c(O)cccc2OCC(=O)O)n(C2=C=C=C(F)C=C2)n1.
What is the InChIKey of 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?
The InChIKey is QVJBYCHVOMWNDV-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32FN3O7/c1-17(2)13-19(14-26(37)40-29(3,4)5)31-28(38)21-15-22(33(32-21)20-11-9-18(30)10-12-20)27-23(34)7-6-8-24(27)39-16-25(35)36/h6-9,11,15,17,19,34H,13-14,16H2,1-5H3,(H,31,38)(H,35,36)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.59 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176546085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).