6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C34H35F3N8O5 — CID 154684355

IUPAC6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc(C(=O)O)nn3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H35F3N8O5/c1-22-27(19-26(21-38-22)40-31(46)23-3-2-4-25(17-23)34(35,36)37)24-18-29(44-12-14-49-15-13-44)32(39-20-24)50-16-11-43-7-9-45(10-8-43)30-6-5-28(33(47)48)41-42-30/h2-6,17-21H,7-16H2,1H3,(H,40,46)(H,47,48)
InChIKeyVTEIDYGPDDPWEV-UHFFFAOYSA-N
MW692.70 g/mol
LogP4.25
Rot. Bonds10

About 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 154684355) has the molecular formula C34H35F3N8O5 and a molecular weight of 692.70 g/mol. Its IUPAC name is 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID154684355
Molecular FormulaC34H35F3N8O5
Molecular Weight692.70 g/mol
Exact Mass692.27
IUPAC Name6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc(C(=O)O)nn3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H35F3N8O5/c1-22-27(19-26(21-38-22)40-31(46)23-3-2-4-25(17-23)34(35,36)37)24-18-29(44-12-14-49-15-13-44)32(39-20-24)50-16-11-43-7-9-45(10-8-43)30-6-5-28(33(47)48)41-42-30/h2-6,17-21H,7-16H2,1H3,(H,40,46)(H,47,48)
InChIKeyVTEIDYGPDDPWEV-UHFFFAOYSA-N
XLogP4.25
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 154684355) is 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc(C(=O)O)nn3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is VTEIDYGPDDPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O5/c1-22-27(19-26(21-38-22)40-31(46)23-3-2-4-25(17-23)34(35,36)37)24-18-29(44-12-14-49-15-13-44)32(39-20-24)50-16-11-43-7-9-45(10-8-43)30-6-5-28(33(47)48)41-42-30/h2-6,17-21H,7-16H2,1H3,(H,40,46)(H,47,48).
What are the key properties of 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 692.70 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 154684355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).