methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C23H27F3N4O3 — CID 144657295

IUPACmethyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=C(/C=C(\C)NC(=O)C1CCC(C(F)(F)F)CC1)CNc1cnc2[nH]c(C(=O)OC)cc2c1
InChIInChI=1S/C23H27F3N4O3/c1-13(8-14(2)29-21(31)15-4-6-17(7-5-15)23(24,25)26)11-27-18-9-16-10-19(22(32)33-3)30-20(16)28-12-18/h8-10,12,15,17,27H,1,4-7,11H2,2-3H3,(H,28,30)(H,29,31)/b14-8+
InChIKeyQBOLINUWYZZNPA-RIYZIHGNSA-N
MW464.49 g/mol
LogP4.71
Rot. Bonds7

About methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 144657295) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID144657295
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Namemethyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=C(/C=C(\C)NC(=O)C1CCC(C(F)(F)F)CC1)CNc1cnc2[nH]c(C(=O)OC)cc2c1
InChIInChI=1S/C23H27F3N4O3/c1-13(8-14(2)29-21(31)15-4-6-17(7-5-15)23(24,25)26)11-27-18-9-16-10-19(22(32)33-3)30-20(16)28-12-18/h8-10,12,15,17,27H,1,4-7,11H2,2-3H3,(H,28,30)(H,29,31)/b14-8+
InChIKeyQBOLINUWYZZNPA-RIYZIHGNSA-N
XLogP4.71
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 144657295) is methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is C=C(/C=C(\C)NC(=O)C1CCC(C(F)(F)F)CC1)CNc1cnc2[nH]c(C(=O)OC)cc2c1.
What is the InChIKey of methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QBOLINUWYZZNPA-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-13(8-14(2)29-21(31)15-4-6-17(7-5-15)23(24,25)26)11-27-18-9-16-10-19(22(32)33-3)30-20(16)28-12-18/h8-10,12,15,17,27H,1,4-7,11H2,2-3H3,(H,28,30)(H,29,31)/b14-8+.
What are the key properties of methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-2-methylidene-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]pent-3-enyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 144657295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).