2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide

C22H18ClF3N4O2 — CID 141258120

IUPAC2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
SMILESCC(Oc1ccc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O2/c1-12(22(24,25)26)32-20-6-5-13(9-16(20)23)17-10-18(29-28-17)14-3-2-4-19-15(14)7-8-30(19)11-21(27)31/h2-10,12H,11H2,1H3,(H2,27,31)(H,28,29)
InChIKeyCJSJUAAIYJQLAD-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide

2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide (PubChem CID 141258120) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
PubChem CID141258120
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
SMILESCC(Oc1ccc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O2/c1-12(22(24,25)26)32-20-6-5-13(9-16(20)23)17-10-18(29-28-17)14-3-2-4-19-15(14)7-8-30(19)11-21(27)31/h2-10,12H,11H2,1H3,(H2,27,31)(H,28,29)
InChIKeyCJSJUAAIYJQLAD-UHFFFAOYSA-N
XLogP5.17
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide (CID 141258120) is 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide is CC(Oc1ccc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The InChIKey is CJSJUAAIYJQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c1-12(22(24,25)26)32-20-6-5-13(9-16(20)23)17-10-18(29-28-17)14-3-2-4-19-15(14)7-8-30(19)11-21(27)31/h2-10,12H,11H2,1H3,(H2,27,31)(H,28,29).
What are the key properties of 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide has a molecular weight of 462.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide is sourced from PubChem (CID 141258120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).