2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C55H61F6N7O9 — CID 158032777

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CNc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H32F3N5O4.C26H29F3N2O5/c1-17(2)37(27(38)20-6-4-18(3)5-7-20)24-9-8-21(13-22(24)28(39)40)41-26-23(29(30,31)32)12-19(15-36-26)14-35-25-16-33-10-11-34-25;1-15(2)31(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(27,28)29)11-17(14-32)13-30-23/h8-13,15-18,20H,4-7,14H2,1-3H3,(H,34,35)(H,39,40);9-16,18H,5-8H2,1-4H3
InChIKeyFHJNELFHIGSOEX-UHFFFAOYSA-N
MW1078.12 g/mol
LogP12.62
Rot. Bonds16

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 158032777) has the molecular formula C55H61F6N7O9 and a molecular weight of 1078.12 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID158032777
Molecular FormulaC55H61F6N7O9
Molecular Weight1078.12 g/mol
Exact Mass1077.44
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CNc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H32F3N5O4.C26H29F3N2O5/c1-17(2)37(27(38)20-6-4-18(3)5-7-20)24-9-8-21(13-22(24)28(39)40)41-26-23(29(30,31)32)12-19(15-36-26)14-35-25-16-33-10-11-34-25;1-15(2)31(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(27,28)29)11-17(14-32)13-30-23/h8-13,15-18,20H,4-7,14H2,1-3H3,(H,34,35)(H,39,40);9-16,18H,5-8H2,1-4H3
InChIKeyFHJNELFHIGSOEX-UHFFFAOYSA-N
XLogP12.62
TPSA203.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.12
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-[5-[(4-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839731
3-[[1-[5-[(3-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56840376
3-[[1-[5-[(4-Phenylmethoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 68038557
6-[[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-piperidin-1-ylpyridine-2-carbonyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid
CID 140312469
6-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-piperidin-1-ylpyridine-2-carbonyl]amino]phenoxy]pyridine-3-carboxylic acid
CID 140312654
5-[[5-[(1H-benzimidazol-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49772780
5-[[5-(Benzimidazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49772891
5-[[5-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid
CID 49773087
5-[[5-(Imidazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772661
5-[[5-[(6-Hydroxypyrimidin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772673
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(1,3,5-triazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772685
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772693

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 158032777) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CNc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is FHJNELFHIGSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4.C26H29F3N2O5/c1-17(2)37(27(38)20-6-4-18(3)5-7-20)24-9-8-21(13-22(24)28(39)40)41-26-23(29(30,31)32)12-19(15-36-26)14-35-25-16-33-10-11-34-25;1-15(2)31(24(33)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(34)35-4)36-23-21(26(27,28)29)11-17(14-32)13-30-23/h8-13,15-18,20H,4-7,14H2,1-3H3,(H,34,35)(H,39,40);9-16,18H,5-8H2,1-4H3.
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1078.12 g/mol, XLogP of 12.62, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(pyrazin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 158032777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).