(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C24H32N4O5 — CID 155151252

IUPAC(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESC[C@H](C1CC1)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCCC(C(=O)O)C3)cn2)cnn1C
InChIInChI=1S/C24H32N4O5/c1-15(16-7-8-16)27(2)24(31)32-14-22-20(13-26-28(22)3)21-10-9-19(12-25-21)33-18-6-4-5-17(11-18)23(29)30/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,29,30)/t15-,17?,18+/m1/s1
InChIKeyISNAJQVWDRDMOT-IKJNGHJTSA-N
MW456.54 g/mol
LogP3.87
Rot. Bonds8

About (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155151252) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155151252
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESC[C@H](C1CC1)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCCC(C(=O)O)C3)cn2)cnn1C
InChIInChI=1S/C24H32N4O5/c1-15(16-7-8-16)27(2)24(31)32-14-22-20(13-26-28(22)3)21-10-9-19(12-25-21)33-18-6-4-5-17(11-18)23(29)30/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,29,30)/t15-,17?,18+/m1/s1
InChIKeyISNAJQVWDRDMOT-IKJNGHJTSA-N
XLogP3.87
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155151252) is (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is C[C@H](C1CC1)N(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCCC(C(=O)O)C3)cn2)cnn1C.
What is the InChIKey of (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ISNAJQVWDRDMOT-IKJNGHJTSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-15(16-7-8-16)27(2)24(31)32-14-22-20(13-26-28(22)3)21-10-9-19(12-25-21)33-18-6-4-5-17(11-18)23(29)30/h9-10,12-13,15-18H,4-8,11,14H2,1-3H3,(H,29,30)/t15-,17?,18+/m1/s1.
What are the key properties of (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).