methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C25H24BrF3N6O3 — CID 146568926

IUPACmethyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H24BrF3N6O3/c1-38-24(37)34-10-8-14(9-11-34)2-5-17-21(19-6-3-15(13-30-19)25(27,28)29)33-35(22(17)36)23-31-18-7-4-16(26)12-20(18)32-23/h3-4,6-7,12-14,33H,2,5,8-11H2,1H3,(H,31,32)
InChIKeySOCFSJHSCRTZQN-UHFFFAOYSA-N
MW593.40 g/mol
LogP5.30
Rot. Bonds5

About methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146568926) has the molecular formula C25H24BrF3N6O3 and a molecular weight of 593.40 g/mol. Its IUPAC name is methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID146568926
Molecular FormulaC25H24BrF3N6O3
Molecular Weight593.40 g/mol
Exact Mass592.10
IUPAC Namemethyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H24BrF3N6O3/c1-38-24(37)34-10-8-14(9-11-34)2-5-17-21(19-6-3-15(13-30-19)25(27,28)29)33-35(22(17)36)23-31-18-7-4-16(26)12-20(18)32-23/h3-4,6-7,12-14,33H,2,5,8-11H2,1H3,(H,31,32)
InChIKeySOCFSJHSCRTZQN-UHFFFAOYSA-N
XLogP5.30
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146568926) is methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.
What is the InChIKey of methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is SOCFSJHSCRTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O3/c1-38-24(37)34-10-8-14(9-11-34)2-5-17-21(19-6-3-15(13-30-19)25(27,28)29)33-35(22(17)36)23-31-18-7-4-16(26)12-20(18)32-23/h3-4,6-7,12-14,33H,2,5,8-11H2,1H3,(H,31,32).
What are the key properties of methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 593.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146568926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).