3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid

C42H47F6N8O7+ — CID 87147278

IUPAC3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCOCC1=N[N+](C)(c2cc(C(F)(F)F)ccn2)C=C1C(=O)O.COCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O4.C13H12F3N3O3/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32;1-19(6-9(12(20)21)10(18-19)7-22-2)11-5-8(3-4-17-11)13(14,15)16/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39);3-6H,7H2,1-2H3/p+1
InChIKeyOHMWVZMADPQHQF-UHFFFAOYSA-O
MW889.87 g/mol
LogP7.73
Rot. Bonds15

About 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid

3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (PubChem CID 87147278) has the molecular formula C42H47F6N8O7+ and a molecular weight of 889.87 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
PubChem CID87147278
Molecular FormulaC42H47F6N8O7+
Molecular Weight889.87 g/mol
Exact Mass889.35
IUPAC Name3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCOCC1=N[N+](C)(c2cc(C(F)(F)F)ccn2)C=C1C(=O)O.COCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O4.C13H12F3N3O3/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32;1-19(6-9(12(20)21)10(18-19)7-22-2)11-5-8(3-4-17-11)13(14,15)16/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39);3-6H,7H2,1-2H3/p+1
InChIKeyOHMWVZMADPQHQF-UHFFFAOYSA-O
XLogP7.73
TPSA181.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.87
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (CID 87147278) is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is COCC1=N[N+](C)(c2cc(C(F)(F)F)ccn2)C=C1C(=O)O.COCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The InChIKey is OHMWVZMADPQHQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F3N5O4.C13H12F3N3O3/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32;1-19(6-9(12(20)21)10(18-19)7-22-2)11-5-8(3-4-17-11)13(14,15)16/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39);3-6H,7H2,1-2H3/p+1.
What are the key properties of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid has a molecular weight of 889.87 g/mol, XLogP of 7.73, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid;3-(methoxymethyl)-1-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 87147278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).