ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

C42H36F6N10O8 — CID 158369296

IUPACethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(C(=O)O)nc1
InChIInChI=1S/C22H20F3N5O4.C20H16F3N5O4/c1-2-34-21(33)17-9-8-14(12-28-17)19(31)26-10-11-27-20(32)16-13-30(15-6-4-3-5-7-15)29-18(16)22(23,24)25;21-20(22,23)16-14(11-28(27-16)13-4-2-1-3-5-13)18(30)25-9-8-24-17(29)12-6-7-15(19(31)32)26-10-12/h3-9,12-13H,2,10-11H2,1H3,(H,26,31)(H,27,32);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32)
InChIKeyGUKMLQPKQOCYSD-UHFFFAOYSA-N
MW922.80 g/mol
LogP4.77
Rot. Bonds15

About ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 158369296) has the molecular formula C42H36F6N10O8 and a molecular weight of 922.80 g/mol. Its IUPAC name is ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID158369296
Molecular FormulaC42H36F6N10O8
Molecular Weight922.80 g/mol
Exact Mass922.26
IUPAC Nameethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(C(=O)O)nc1
InChIInChI=1S/C22H20F3N5O4.C20H16F3N5O4/c1-2-34-21(33)17-9-8-14(12-28-17)19(31)26-10-11-27-20(32)16-13-30(15-6-4-3-5-7-15)29-18(16)22(23,24)25;21-20(22,23)16-14(11-28(27-16)13-4-2-1-3-5-13)18(30)25-9-8-24-17(29)12-6-7-15(19(31)32)26-10-12/h3-9,12-13H,2,10-11H2,1H3,(H,26,31)(H,27,32);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32)
InChIKeyGUKMLQPKQOCYSD-UHFFFAOYSA-N
XLogP4.77
TPSA241.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.80
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 5-((2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)carbamoyl)picolinate
CID 57963655
5-((2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)carbamoyl)picolinic acid
CID 57963699
6-(5-isopropyl-1,3,4-oxadiazol-2-yl)-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)nicotinamide
CID 57963711
1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66685996
methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 67975875
N-(3-hydroxypropyl)-2-[[5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyridin-3-yl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
CID 90118900
N-(2-hydroxyethyl)-2-[[5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyridin-3-yl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
CID 90119277
N-ethyl-2-[[5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyridin-3-yl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
CID 90119473
4-[1-[4-[4-Propan-2-yloxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 132211992
2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 157388979
N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide;6-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxylic acid
CID 157420737
N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid
CID 158038721

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (CID 158369296) is ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is CCOC(=O)c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(C(=O)O)nc1.
What is the InChIKey of ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is GUKMLQPKQOCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4.C20H16F3N5O4/c1-2-34-21(33)17-9-8-14(12-28-17)19(31)26-10-11-27-20(32)16-13-30(15-6-4-3-5-7-15)29-18(16)22(23,24)25;21-20(22,23)16-14(11-28(27-16)13-4-2-1-3-5-13)18(30)25-9-8-24-17(29)12-6-7-15(19(31)32)26-10-12/h3-9,12-13H,2,10-11H2,1H3,(H,26,31)(H,27,32);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32).
What are the key properties of ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 922.80 g/mol, XLogP of 4.77, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158369296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).