(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C21H18F4N6O — CID 110245120

IUPAC(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCCN(C(=O)c4nc5ccc(F)cc5[nH]4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18F4N6O/c1-11-7-18-26-15(9-17(21(23,24)25)31(18)29-11)12-3-2-6-30(10-12)20(32)19-27-14-5-4-13(22)8-16(14)28-19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,28)
InChIKeyHEZQPNOQQHHRNS-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.09
Rot. Bonds2

About (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 110245120) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID110245120
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCCN(C(=O)c4nc5ccc(F)cc5[nH]4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18F4N6O/c1-11-7-18-26-15(9-17(21(23,24)25)31(18)29-11)12-3-2-6-30(10-12)20(32)19-27-14-5-4-13(22)8-16(14)28-19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,28)
InChIKeyHEZQPNOQQHHRNS-UHFFFAOYSA-N
XLogP4.09
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801716
(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99932216
2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801796
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960
2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801779
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 125017299
[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 46951323
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
[3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110238477
[3-(dimethylamino)phenyl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801664

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 110245120) is (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc2nc(C3CCCN(C(=O)c4nc5ccc(F)cc5[nH]4)C3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is HEZQPNOQQHHRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c1-11-7-18-26-15(9-17(21(23,24)25)31(18)29-11)12-3-2-6-30(10-12)20(32)19-27-14-5-4-13(22)8-16(14)28-19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,28).
What are the key properties of (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 446.41 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110245120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).