ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate

C26H19F4N5O3 — CID 66863391

IUPACethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2ccc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)cc2n1
InChIInChI=1S/C26H19F4N5O3/c1-2-38-25(37)20-14-34-7-6-19(11-22(34)33-20)32-24(36)21-10-16-9-17(26(28,29)30)12-31-23(16)35(21)13-15-4-3-5-18(27)8-15/h3-12,14H,2,13H2,1H3,(H,32,36)
InChIKeyMJONPEKWECBDSZ-UHFFFAOYSA-N
MW525.46 g/mol
LogP5.32
Rot. Bonds6

About ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 66863391) has the molecular formula C26H19F4N5O3 and a molecular weight of 525.46 g/mol. Its IUPAC name is ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID66863391
Molecular FormulaC26H19F4N5O3
Molecular Weight525.46 g/mol
Exact Mass525.14
IUPAC Nameethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2ccc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)cc2n1
InChIInChI=1S/C26H19F4N5O3/c1-2-38-25(37)20-14-34-7-6-19(11-22(34)33-20)32-24(36)21-10-16-9-17(26(28,29)30)12-31-23(16)35(21)13-15-4-3-5-18(27)8-15/h3-12,14H,2,13H2,1H3,(H,32,36)
InChIKeyMJONPEKWECBDSZ-UHFFFAOYSA-N
XLogP5.32
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate (CID 66863391) is ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1cn2ccc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)cc2n1.
What is the InChIKey of ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is MJONPEKWECBDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O3/c1-2-38-25(37)20-14-34-7-6-19(11-22(34)33-20)32-24(36)21-10-16-9-17(26(28,29)30)12-31-23(16)35(21)13-15-4-3-5-18(27)8-15/h3-12,14H,2,13H2,1H3,(H,32,36).
What are the key properties of ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 525.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 66863391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).