methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate

C26H29F3N4O4 — CID 122445578

IUPACmethyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C26H29F3N4O4/c1-36-25(35)23(18-6-3-2-4-7-18)32-22(34)14-13-21-31-20-8-5-15-30-24(20)33(21)16-17-9-11-19(12-10-17)37-26(27,28)29/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyDYASHWPGKCQUII-HSZRJFAPSA-N
MW518.54 g/mol
LogP4.55
Rot. Bonds9

About methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate

methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate (PubChem CID 122445578) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate
PubChem CID122445578
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Namemethyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C26H29F3N4O4/c1-36-25(35)23(18-6-3-2-4-7-18)32-22(34)14-13-21-31-20-8-5-15-30-24(20)33(21)16-17-9-11-19(12-10-17)37-26(27,28)29/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyDYASHWPGKCQUII-HSZRJFAPSA-N
XLogP4.55
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The IUPAC name of methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate (CID 122445578) is methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate.
What is the SMILES notation for methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The canonical SMILES for methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate is COC(=O)[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The InChIKey is DYASHWPGKCQUII-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-36-25(35)23(18-6-3-2-4-7-18)32-22(34)14-13-21-31-20-8-5-15-30-24(20)33(21)16-17-9-11-19(12-10-17)37-26(27,28)29/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34)/t23-/m1/s1.
What are the key properties of methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate has a molecular weight of 518.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate is sourced from PubChem (CID 122445578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).