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

C29H33F3N8O — CID 129261711

IUPAC3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC1CC1Cn1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIInChI=1S/C29H33F3N8O/c1-18-11-22(18)16-40-17-23(15-34-40)21-3-4-24-25(12-21)36-28(35-24)37-26-13-20(5-6-33-26)19(2)38-7-9-39(10-8-38)27(41)14-29(30,31)32/h3-6,12-13,15,17-19,22H,7-11,14,16H2,1-2H3,(H2,33,35,36,37)
InChIKeyLJCPKNXCXRBPEV-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.38
Rot. Bonds8

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129261711) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-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-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
PubChem CID129261711
Molecular FormulaC29H33F3N8O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC1CC1Cn1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIInChI=1S/C29H33F3N8O/c1-18-11-22(18)16-40-17-23(15-34-40)21-3-4-24-25(12-21)36-28(35-24)37-26-13-20(5-6-33-26)19(2)38-7-9-39(10-8-38)27(41)14-29(30,31)32/h3-6,12-13,15,17-19,22H,7-11,14,16H2,1-2H3,(H2,33,35,36,37)
InChIKeyLJCPKNXCXRBPEV-UHFFFAOYSA-N
XLogP5.38
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
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3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
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4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
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Bay-985
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1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-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-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129261711) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-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-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-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-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC1CC1Cn1cc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is LJCPKNXCXRBPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O/c1-18-11-22(18)16-40-17-23(15-34-40)21-3-4-24-25(12-21)36-28(35-24)37-26-13-20(5-6-33-26)19(2)38-7-9-39(10-8-38)27(41)14-29(30,31)32/h3-6,12-13,15,17-19,22H,7-11,14,16H2,1-2H3,(H2,33,35,36,37).
What are the key properties of 3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[1-[2-[[6-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 566.63 g/mol, XLogP of 5.38, 8 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-[1-[(2-methylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).