3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

C27H31F3N8O — CID 129261319

IUPAC3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H31F3N8O/c1-17(2)38-23(7-9-32-38)20-4-5-21-22(14-20)34-26(33-21)35-24-15-19(6-8-31-24)18(3)36-10-12-37(13-11-36)25(39)16-27(28,29)30/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,31,33,34,35)
InChIKeyBTJNUBRRNKNHAA-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.30
Rot. Bonds7

About 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129261319) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
PubChem CID129261319
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC Name3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H31F3N8O/c1-17(2)38-23(7-9-32-38)20-4-5-21-22(14-20)34-26(33-21)35-24-15-19(6-8-31-24)18(3)36-10-12-37(13-11-36)25(39)16-27(28,29)30/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,31,33,34,35)
InChIKeyBTJNUBRRNKNHAA-UHFFFAOYSA-N
XLogP5.30
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129261319) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(c1ccnc(Nc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is BTJNUBRRNKNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-17(2)38-23(7-9-32-38)20-4-5-21-22(14-20)34-26(33-21)35-24-15-19(6-8-31-24)18(3)36-10-12-37(13-11-36)25(39)16-27(28,29)30/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,31,33,34,35).
What are the key properties of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 540.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).