2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid

C22H16F5N3O4 — CID 11598181

IUPAC2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3C(F)F)cc21
InChIInChI=1S/C22H16F5N3O4/c23-21(24)30-15(9-18(28-30)13-1-4-16(5-2-13)34-22(25,26)27)12-33-17-6-3-14-7-8-29(11-20(31)32)19(14)10-17/h1-10,21H,11-12H2,(H,31,32)
InChIKeyKARUOTSOTVLSKP-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.46
Rot. Bonds8

About 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 11598181) has the molecular formula C22H16F5N3O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID11598181
Molecular FormulaC22H16F5N3O4
Molecular Weight481.38 g/mol
Exact Mass481.11
IUPAC Name2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3C(F)F)cc21
InChIInChI=1S/C22H16F5N3O4/c23-21(24)30-15(9-18(28-30)13-1-4-16(5-2-13)34-22(25,26)27)12-33-17-6-3-14-7-8-29(11-20(31)32)19(14)10-17/h1-10,21H,11-12H2,(H,31,32)
InChIKeyKARUOTSOTVLSKP-UHFFFAOYSA-N
XLogP5.46
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 11598181) is 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2ccc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3C(F)F)cc21.
What is the InChIKey of 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is KARUOTSOTVLSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O4/c23-21(24)30-15(9-18(28-30)13-1-4-16(5-2-13)34-22(25,26)27)12-33-17-6-3-14-7-8-29(11-20(31)32)19(14)10-17/h1-10,21H,11-12H2,(H,31,32).
What are the key properties of 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 481.38 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-(difluoromethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11598181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).