trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C24H32N4O5 — CID 155009359

IUPACtrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C)C1CCCC1
InChIInChI=1S/C24H32N4O5/c1-27(17-7-3-4-8-17)24(31)32-15-22-20(14-26-28(22)2)21-11-10-19(13-25-21)33-18-9-5-6-16(12-18)23(29)30/h10-11,13-14,16-18H,3-9,12,15H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyCQJOEAWHGKBGMR-WMZOPIPTSA-N
MW456.54 g/mol
LogP4.02
Rot. Bonds7

About trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155009359) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155009359
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C)C1CCCC1
InChIInChI=1S/C24H32N4O5/c1-27(17-7-3-4-8-17)24(31)32-15-22-20(14-26-28(22)2)21-11-10-19(13-25-21)33-18-9-5-6-16(12-18)23(29)30/h10-11,13-14,16-18H,3-9,12,15H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyCQJOEAWHGKBGMR-WMZOPIPTSA-N
XLogP4.02
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155009359) is trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C)C1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is CQJOEAWHGKBGMR-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-27(17-7-3-4-8-17)24(31)32-15-22-20(14-26-28(22)2)21-11-10-19(13-25-21)33-18-9-5-6-16(12-18)23(29)30/h10-11,13-14,16-18H,3-9,12,15H2,1-2H3,(H,29,30)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155009359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).