[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate

C24H21F3N6O2 — CID 140796382

IUPAC[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1c(-c2cnn(C3CCNCC3)c2)ccnc1-c1ncc(-c2ccccc2)[nH]1)C(F)(F)F
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)23(34)35-21-18(16-12-31-33(14-16)17-6-9-28-10-7-17)8-11-29-20(21)22-30-13-19(32-22)15-4-2-1-3-5-15/h1-5,8,11-14,17,28H,6-7,9-10H2,(H,30,32)
InChIKeyAGYABALOYGWIMT-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.39
Rot. Bonds5

About [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate

[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140796382) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140796382
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1c(-c2cnn(C3CCNCC3)c2)ccnc1-c1ncc(-c2ccccc2)[nH]1)C(F)(F)F
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)23(34)35-21-18(16-12-31-33(14-16)17-6-9-28-10-7-17)8-11-29-20(21)22-30-13-19(32-22)15-4-2-1-3-5-15/h1-5,8,11-14,17,28H,6-7,9-10H2,(H,30,32)
InChIKeyAGYABALOYGWIMT-UHFFFAOYSA-N
XLogP4.39
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate (CID 140796382) is [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate is O=C(Oc1c(-c2cnn(C3CCNCC3)c2)ccnc1-c1ncc(-c2ccccc2)[nH]1)C(F)(F)F.
What is the InChIKey of [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is AGYABALOYGWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c25-24(26,27)23(34)35-21-18(16-12-31-33(14-16)17-6-9-28-10-7-17)8-11-29-20(21)22-30-13-19(32-22)15-4-2-1-3-5-15/h1-5,8,11-14,17,28H,6-7,9-10H2,(H,30,32).
What are the key properties of [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
[2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 482.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-phenyl-1H-imidazol-2-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140796382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).