2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C23H20F3N3O4 — CID 135363269

IUPAC2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)33-16-6-4-14(5-7-16)10-29-19-15(9-27-29)2-1-3-17(19)20(32)28-22-11-21(12-22,13-22)8-18(30)31/h1-7,9H,8,10-13H2,(H,28,32)(H,30,31)
InChIKeyKUKQDYCHNWSCDO-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.11
Rot. Bonds7

About 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 135363269) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID135363269
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)33-16-6-4-14(5-7-16)10-29-19-15(9-27-29)2-1-3-17(19)20(32)28-22-11-21(12-22,13-22)8-18(30)31/h1-7,9H,8,10-13H2,(H,28,32)(H,30,31)
InChIKeyKUKQDYCHNWSCDO-UHFFFAOYSA-N
XLogP4.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 135363269) is 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is KUKQDYCHNWSCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)33-16-6-4-14(5-7-16)10-29-19-15(9-27-29)2-1-3-17(19)20(32)28-22-11-21(12-22,13-22)8-18(30)31/h1-7,9H,8,10-13H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 459.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 135363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).