cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

C23H29N7O4 — CID 175909884

IUPACcis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cncc(Nc2c(-c3ccc(OC[C@H]4CCCC[C@@H]4C(=O)O)c(C)n3)nnn2C)n1
InChIInChI=1S/C23H29N7O4/c1-4-33-20-12-24-11-19(26-20)27-22-21(28-29-30(22)3)17-9-10-18(14(2)25-17)34-13-15-7-5-6-8-16(15)23(31)32/h9-12,15-16H,4-8,13H2,1-3H3,(H,26,27)(H,31,32)/t15-,16+/m1/s1
InChIKeyJXJLITWCLWFXAJ-CVEARBPZSA-N
MW467.53 g/mol
LogP3.39
Rot. Bonds9

About cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 175909884) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID175909884
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Namecis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cncc(Nc2c(-c3ccc(OC[C@H]4CCCC[C@@H]4C(=O)O)c(C)n3)nnn2C)n1
InChIInChI=1S/C23H29N7O4/c1-4-33-20-12-24-11-19(26-20)27-22-21(28-29-30(22)3)17-9-10-18(14(2)25-17)34-13-15-7-5-6-8-16(15)23(31)32/h9-12,15-16H,4-8,13H2,1-3H3,(H,26,27)(H,31,32)/t15-,16+/m1/s1
InChIKeyJXJLITWCLWFXAJ-CVEARBPZSA-N
XLogP3.39
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 175909884) is cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is CCOc1cncc(Nc2c(-c3ccc(OC[C@H]4CCCC[C@@H]4C(=O)O)c(C)n3)nnn2C)n1.
What is the InChIKey of cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JXJLITWCLWFXAJ-CVEARBPZSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-4-33-20-12-24-11-19(26-20)27-22-21(28-29-30(22)3)17-9-10-18(14(2)25-17)34-13-15-7-5-6-8-16(15)23(31)32/h9-12,15-16H,4-8,13H2,1-3H3,(H,26,27)(H,31,32)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175909884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).