trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H36N4O5 — CID 155151249

IUPACtrans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCC(C)(C)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C
InChIInChI=1S/C25H36N4O5/c1-6-12-25(2,3)28(4)24(32)33-16-22-20(15-27-29(22)5)21-11-10-19(14-26-21)34-18-9-7-8-17(13-18)23(30)31/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyGKLUMDLCCDXPTH-ROUUACIJSA-N
MW472.59 g/mol
LogP4.65
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155151249) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155151249
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nametrans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCC(C)(C)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C
InChIInChI=1S/C25H36N4O5/c1-6-12-25(2,3)28(4)24(32)33-16-22-20(15-27-29(22)5)21-11-10-19(14-26-21)34-18-9-7-8-17(13-18)23(30)31/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyGKLUMDLCCDXPTH-ROUUACIJSA-N
XLogP4.65
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.65
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-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155151249) is trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCC(C)(C)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)cnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is GKLUMDLCCDXPTH-ROUUACIJSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-6-12-25(2,3)28(4)24(32)33-16-22-20(15-27-29(22)5)21-11-10-19(14-26-21)34-18-9-7-8-17(13-18)23(30)31/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 4.65, 9 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-[1-methyl-5-[[methyl(2-methylpentan-2-yl)carbamoyl]oxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155151249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).