cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C23H26N6O4 — CID 155422939

IUPACcis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(C3CC3)ncn2)ccc1OC[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C23H26N6O4/c1-13-20(32-10-15-5-6-16(15)23(30)31)8-7-17(26-13)22-19(29(2)28-27-22)11-33-21-9-18(14-3-4-14)24-12-25-21/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,30,31)/t15-,16+/m0/s1
InChIKeySOWNQFAESBGKLE-JKSUJKDBSA-N
MW450.50 g/mol
LogP2.92
Rot. Bonds9

About cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 155422939) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID155422939
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Namecis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(C3CC3)ncn2)ccc1OC[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C23H26N6O4/c1-13-20(32-10-15-5-6-16(15)23(30)31)8-7-17(26-13)22-19(29(2)28-27-22)11-33-21-9-18(14-3-4-14)24-12-25-21/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,30,31)/t15-,16+/m0/s1
InChIKeySOWNQFAESBGKLE-JKSUJKDBSA-N
XLogP2.92
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 155422939) is cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2cc(C3CC3)ncn2)ccc1OC[C@@H]1CC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is SOWNQFAESBGKLE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-13-20(32-10-15-5-6-16(15)23(30)31)8-7-17(26-13)22-19(29(2)28-27-22)11-33-21-9-18(14-3-4-14)24-12-25-21/h7-9,12,14-16H,3-6,10-11H2,1-2H3,(H,30,31)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).