(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C21H18F4N6O — CID 95801716

IUPAC(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCN(C(=O)c4nc5ccc(F)cc5[nH]4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18F4N6O/c1-11-8-18-26-15(10-17(21(23,24)25)31(18)29-11)12-4-6-30(7-5-12)20(32)19-27-14-3-2-13(22)9-16(14)28-19/h2-3,8-10,12H,4-7H2,1H3,(H,27,28)
InChIKeyNSUCLNDFQFEVKU-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.09
Rot. Bonds2

About (6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 95801716) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is (6-fluoro-1H-benzimidazol-2-yl)-[4-[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)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID95801716
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCN(C(=O)c4nc5ccc(F)cc5[nH]4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H18F4N6O/c1-11-8-18-26-15(10-17(21(23,24)25)31(18)29-11)12-4-6-30(7-5-12)20(32)19-27-14-3-2-13(22)9-16(14)28-19/h2-3,8-10,12H,4-7H2,1H3,(H,27,28)
InChIKeyNSUCLNDFQFEVKU-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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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-benzimidazol-2-yl)-[4-[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)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 95801716) is (6-fluoro-1H-benzimidazol-2-yl)-[4-[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)-[4-[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)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc2nc(C3CCN(C(=O)c4nc5ccc(F)cc5[nH]4)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is NSUCLNDFQFEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O/c1-11-8-18-26-15(10-17(21(23,24)25)31(18)29-11)12-4-6-30(7-5-12)20(32)19-27-14-3-2-13(22)9-16(14)28-19/h2-3,8-10,12H,4-7H2,1H3,(H,27,28).
What are the key properties of (6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(6-fluoro-1H-benzimidazol-2-yl)-[4-[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)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95801716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).