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

C51H56F6N8O8 — CID 159882034

IUPAC(2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (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.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C26H29F3N4O4.C25H27F3N4O4/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;26-25(27,28)36-18-10-8-16(9-11-18)15-32-20(30-19-7-4-14-29-23(19)32)12-13-21(33)31-22(24(34)35)17-5-2-1-3-6-17/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34);4,7-11,14,17,22H,1-3,5-6,12-13,15H2,(H,31,33)(H,34,35)/t23-;22-/m11/s1
InChIKeyNTQJWNKURDVJLA-CMXTYHTGSA-N
MW1023.04 g/mol
LogP9.01
Rot. Bonds18

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

(2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate (PubChem CID 159882034) has the molecular formula C51H56F6N8O8 and a molecular weight of 1023.04 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate
PubChem CID159882034
Molecular FormulaC51H56F6N8O8
Molecular Weight1023.04 g/mol
Exact Mass1022.41
IUPAC Name(2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (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.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C26H29F3N4O4.C25H27F3N4O4/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;26-25(27,28)36-18-10-8-16(9-11-18)15-32-20(30-19-7-4-14-29-23(19)32)12-13-21(33)31-22(24(34)35)17-5-2-1-3-6-17/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34);4,7-11,14,17,22H,1-3,5-6,12-13,15H2,(H,31,33)(H,34,35)/t23-;22-/m11/s1
InChIKeyNTQJWNKURDVJLA-CMXTYHTGSA-N
XLogP9.01
TPSA201.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.04
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate with MolForge

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Related Compounds

Dgat1-IN-1
CID 71696573
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethoxy)benzyl]-8-[4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid
CID 77847041
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethoxy)benzyl]-7h-purine-2-carboxylic acid
CID 77847042
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 122445670
N-({3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-3-(4-methoxyphenyl)propanamide
CID 16031293
H-Sar-Arg-Val-Tyr(Me)-Ile-His-Pro-Trp-OH
CID 73347080
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 122445633
2-Methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid
CID 71696320
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethoxy)benzyl]-8-[5-methyl-4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid
CID 90317535
US9796708, Example 1011
CID 90420686
N-({3-[(4-Fluorophenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-3-(4-methoxyphenyl)propanamide
CID 16031411
3-(4-Methoxyphenyl)-N-({3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)propanamide
CID 16031446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The IUPAC name of (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate (CID 159882034) is (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;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 (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The canonical SMILES for (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;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.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
The InChIKey is NTQJWNKURDVJLA-CMXTYHTGSA-N. The full InChI is InChI=1S/C26H29F3N4O4.C25H27F3N4O4/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;26-25(27,28)36-18-10-8-16(9-11-18)15-32-20(30-19-7-4-14-29-23(19)32)12-13-21(33)31-22(24(34)35)17-5-2-1-3-6-17/h5,8-12,15,18,23H,2-4,6-7,13-14,16H2,1H3,(H,32,34);4,7-11,14,17,22H,1-3,5-6,12-13,15H2,(H,31,33)(H,34,35)/t23-;22-/m11/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;methyl (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetate?
(2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;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 1023.04 g/mol, XLogP of 9.01, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]acetic acid;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 159882034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).