N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride

C22H24ClF3N8 — CID 129245719

IUPACN-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.FC(F)(F)Cn1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)cn1
InChIInChI=1S/C22H23F3N8.ClH/c23-22(24,25)14-33-13-17(11-28-33)16-1-2-18-19(10-16)30-21(29-18)31-20-9-15(3-4-27-20)12-32-7-5-26-6-8-32;/h1-4,9-11,13,26H,5-8,12,14H2,(H2,27,29,30,31);1H
InChIKeyCBFKYCKZBBFTMT-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.95
Rot. Bonds6

About N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride

N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 129245719) has the molecular formula C22H24ClF3N8 and a molecular weight of 492.94 g/mol. Its IUPAC name is N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride
PubChem CID129245719
Molecular FormulaC22H24ClF3N8
Molecular Weight492.94 g/mol
Exact Mass492.18
IUPAC NameN-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.FC(F)(F)Cn1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)cn1
InChIInChI=1S/C22H23F3N8.ClH/c23-22(24,25)14-33-13-17(11-28-33)16-1-2-18-19(10-16)30-21(29-18)31-20-9-15(3-4-27-20)12-32-7-5-26-6-8-32;/h1-4,9-11,13,26H,5-8,12,14H2,(H2,27,29,30,31);1H
InChIKeyCBFKYCKZBBFTMT-UHFFFAOYSA-N
XLogP3.95
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride?
The IUPAC name of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride (CID 129245719) is N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride?
The canonical SMILES for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride is Cl.FC(F)(F)Cn1cc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)cn1.
What is the InChIKey of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride?
The InChIKey is CBFKYCKZBBFTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8.ClH/c23-22(24,25)14-33-13-17(11-28-33)16-1-2-18-19(10-16)30-21(29-18)31-20-9-15(3-4-27-20)12-32-7-5-26-6-8-32;/h1-4,9-11,13,26H,5-8,12,14H2,(H2,27,29,30,31);1H.
What are the key properties of N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride?
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 492.94 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 129245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).