methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate

C27H22F3N3O3 — CID 155390661

IUPACmethyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-36-25(35)18-6-10-20(11-7-18)26(12-13-26)32-24(34)22-16-31-33-14-2-3-19(23(22)33)15-17-4-8-21(9-5-17)27(28,29)30/h2-11,14,16H,12-13,15H2,1H3,(H,32,34)
InChIKeyKCCAANDHYJTMAK-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.15
Rot. Bonds6

About methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 155390661) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate
PubChem CID155390661
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Namemethyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-36-25(35)18-6-10-20(11-7-18)26(12-13-26)32-24(34)22-16-31-33-14-2-3-19(23(22)33)15-17-4-8-21(9-5-17)27(28,29)30/h2-11,14,16H,12-13,15H2,1H3,(H,32,34)
InChIKeyKCCAANDHYJTMAK-UHFFFAOYSA-N
XLogP5.15
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate (CID 155390661) is methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is KCCAANDHYJTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-36-25(35)18-6-10-20(11-7-18)26(12-13-26)32-24(34)22-16-31-33-14-2-3-19(23(22)33)15-17-4-8-21(9-5-17)27(28,29)30/h2-11,14,16H,12-13,15H2,1H3,(H,32,34).
What are the key properties of methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 493.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 155390661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).