2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate

C57H66ClF6N7O10 — CID 161192720

IUPAC2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CNc3ncccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H34F3N5O5.C27H32ClF3N2O5/c1-18-5-7-21(8-6-18)27(39)38(19(2)17-42-3)25-10-9-22(14-23(25)28(40)41)43-26-24(30(31,32)33)13-20(15-36-26)16-37-29-34-11-4-12-35-29;1-16-5-7-19(8-6-16)25(34)33(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(29,30)31)11-18(13-28)14-32-24/h4,9-15,18-19,21H,5-8,16-17H2,1-3H3,(H,40,41)(H,34,35,37);9-12,14,16-17,19H,5-8,13,15H2,1-4H3/t18?,19-,21?;16?,17-,19?/m00/s1
InChIKeyUTYBGWACBOVCRC-UWYDTLFNSA-N
MW1158.63 g/mol
LogP12.80
Rot. Bonds20

About 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate

2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate (PubChem CID 161192720) has the molecular formula C57H66ClF6N7O10 and a molecular weight of 1158.63 g/mol. Its IUPAC name is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
PubChem CID161192720
Molecular FormulaC57H66ClF6N7O10
Molecular Weight1158.63 g/mol
Exact Mass1157.45
IUPAC Name2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CNc3ncccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H34F3N5O5.C27H32ClF3N2O5/c1-18-5-7-21(8-6-18)27(39)38(19(2)17-42-3)25-10-9-22(14-23(25)28(40)41)43-26-24(30(31,32)33)13-20(15-36-26)16-37-29-34-11-4-12-35-29;1-16-5-7-19(8-6-16)25(34)33(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(29,30)31)11-18(13-28)14-32-24/h4,9-15,18-19,21H,5-8,16-17H2,1-3H3,(H,40,41)(H,34,35,37);9-12,14,16-17,19H,5-8,13,15H2,1-4H3/t18?,19-,21?;16?,17-,19?/m00/s1
InChIKeyUTYBGWACBOVCRC-UWYDTLFNSA-N
XLogP12.80
TPSA204.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.63
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate with MolForge

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Related Compounds

5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 160716246
3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 58115712
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115604
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115735
methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59665251
N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 70803725
5-[[5-[[(3-bromo-6-methyl-2-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 159158179
methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115673
methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 143625956
methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115878
N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide
CID 70803726
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate
CID 58115677

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate (CID 161192720) is 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate is COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CNc3ncccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is UTYBGWACBOVCRC-UWYDTLFNSA-N. The full InChI is InChI=1S/C30H34F3N5O5.C27H32ClF3N2O5/c1-18-5-7-21(8-6-18)27(39)38(19(2)17-42-3)25-10-9-22(14-23(25)28(40)41)43-26-24(30(31,32)33)13-20(15-36-26)16-37-29-34-11-4-12-35-29;1-16-5-7-19(8-6-16)25(34)33(17(2)15-36-3)23-10-9-20(12-21(23)26(35)37-4)38-24-22(27(29,30)31)11-18(13-28)14-32-24/h4,9-15,18-19,21H,5-8,16-17H2,1-3H3,(H,40,41)(H,34,35,37);9-12,14,16-17,19H,5-8,13,15H2,1-4H3/t18?,19-,21?;16?,17-,19?/m00/s1.
What are the key properties of 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate?
2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 1158.63 g/mol, XLogP of 12.80, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 161192720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).