benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C31H28F3N3O3 — CID 155402439

IUPACbenzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESO=C(NC1CC2(C1)CC(C(=O)OCc1ccccc1)C2)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H28F3N3O3/c32-31(33,34)24-10-8-20(9-11-24)13-22-7-4-12-37-27(22)26(18-35-37)28(38)36-25-16-30(17-25)14-23(15-30)29(39)40-19-21-5-2-1-3-6-21/h1-12,18,23,25H,13-17,19H2,(H,36,38)
InChIKeyJDPGXXKRUYJGGW-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.98
Rot. Bonds7

About benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155402439) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155402439
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Namebenzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESO=C(NC1CC2(C1)CC(C(=O)OCc1ccccc1)C2)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H28F3N3O3/c32-31(33,34)24-10-8-20(9-11-24)13-22-7-4-12-37-27(22)26(18-35-37)28(38)36-25-16-30(17-25)14-23(15-30)29(39)40-19-21-5-2-1-3-6-21/h1-12,18,23,25H,13-17,19H2,(H,36,38)
InChIKeyJDPGXXKRUYJGGW-UHFFFAOYSA-N
XLogP5.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155402439) is benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is O=C(NC1CC2(C1)CC(C(=O)OCc1ccccc1)C2)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is JDPGXXKRUYJGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c32-31(33,34)24-10-8-20(9-11-24)13-22-7-4-12-37-27(22)26(18-35-37)28(38)36-25-16-30(17-25)14-23(15-30)29(39)40-19-21-5-2-1-3-6-21/h1-12,18,23,25H,13-17,19H2,(H,36,38).
What are the key properties of benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155402439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).