4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C25H22BrF3N6 — CID 11642397

IUPAC4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCCCCc1nc2cccn(Cc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c-2n1
InChIInChI=1S/C25H22BrF3N6/c1-2-3-6-21-31-19-5-4-11-35(23(19)33-21)14-15-7-9-17(10-8-15)30-24-32-20-13-16(25(27,28)29)12-18(26)22(20)34-24/h4-5,7-13H,2-3,6,14H2,1H3,(H2,30,32,34)
InChIKeyBFQIUWFKDZKYHH-UHFFFAOYSA-N
MW543.39 g/mol
LogP7.18
Rot. Bonds7

About 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11642397) has the molecular formula C25H22BrF3N6 and a molecular weight of 543.39 g/mol. Its IUPAC name is 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11642397
Molecular FormulaC25H22BrF3N6
Molecular Weight543.39 g/mol
Exact Mass542.10
IUPAC Name4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCCCCc1nc2cccn(Cc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c-2n1
InChIInChI=1S/C25H22BrF3N6/c1-2-3-6-21-31-19-5-4-11-35(23(19)33-21)14-15-7-9-17(10-8-15)30-24-32-20-13-16(25(27,28)29)12-18(26)22(20)34-24/h4-5,7-13H,2-3,6,14H2,1H3,(H2,30,32,34)
InChIKeyBFQIUWFKDZKYHH-UHFFFAOYSA-N
XLogP7.18
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11642397) is 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is CCCCc1nc2cccn(Cc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c-2n1.
What is the InChIKey of 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is BFQIUWFKDZKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N6/c1-2-3-6-21-31-19-5-4-11-35(23(19)33-21)14-15-7-9-17(10-8-15)30-24-32-20-13-16(25(27,28)29)12-18(26)22(20)34-24/h4-5,7-13H,2-3,6,14H2,1H3,(H2,30,32,34).
What are the key properties of 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 543.39 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11642397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).