amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C55H69ClF6N9O9- — CID 158405511

IUPACamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CNC(=O)NC(C)C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H37F3N4O5.C26H32ClF3N5O4/c1-16(2)35-28(40)34-15-19-12-23(29(30,31)32)25(33-14-19)41-21-10-11-24(22(13-21)27(38)39)36(17(3)4)26(37)20-8-6-18(5)7-9-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h10-14,16-18,20H,6-9,15H2,1-5H3,(H,38,39)(H2,34,35,40);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1
InChIKeySDOATFIEZPDFBJ-UHFFFAOYSA-N
MW1149.65 g/mol
LogP12.73
Rot. Bonds18

About amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 158405511) has the molecular formula C55H69ClF6N9O9- and a molecular weight of 1149.65 g/mol. Its IUPAC name is amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Nameamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID158405511
Molecular FormulaC55H69ClF6N9O9-
Molecular Weight1149.65 g/mol
Exact Mass1148.48
IUPAC Nameamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CNC(=O)NC(C)C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H37F3N4O5.C26H32ClF3N5O4/c1-16(2)35-28(40)34-15-19-12-23(29(30,31)32)25(33-14-19)41-21-10-11-24(22(13-21)27(38)39)36(17(3)4)26(37)20-8-6-18(5)7-9-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h10-14,16-18,20H,6-9,15H2,1-5H3,(H,38,39)(H2,34,35,40);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1
InChIKeySDOATFIEZPDFBJ-UHFFFAOYSA-N
XLogP12.73
TPSA232.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.65
LogP ≤ 512.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-morpholino-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863050
5-[[5-Ethyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863054
5-[[3-(Difluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772606
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[6-(4-pyridyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772611
5-[[5-[(2,6-Dimethyl-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772677
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3-oxopyrrolidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772762
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-5-vinyl-2-pyridyl]oxy]benzoic acid
CID 24863053
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholinomethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863224
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(4-oxo-1-pyridyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772659
5-[[5-[(2-Hydroxy-4-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772665

Frequently Asked Questions

What is the IUPAC name of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 158405511) is amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CNC(=O)NC(C)C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SDOATFIEZPDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O5.C26H32ClF3N5O4/c1-16(2)35-28(40)34-15-19-12-23(29(30,31)32)25(33-14-19)41-21-10-11-24(22(13-21)27(38)39)36(17(3)4)26(37)20-8-6-18(5)7-9-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h10-14,16-18,20H,6-9,15H2,1-5H3,(H,38,39)(H2,34,35,40);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1.
What are the key properties of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 1149.65 g/mol, XLogP of 12.73, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(propan-2-ylcarbamoylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 158405511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).