1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine

C25H22FN5O — CID 167428692

IUPAC1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine
SMILESCCc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccc(F)cc5)cc4n3C3CC3)c2n1
InChIInChI=1S/C25H22FN5O/c1-2-16-5-11-21-24(28-16)22(14-27-21)30-25-29-20-12-10-19(13-23(20)31(25)17-6-7-17)32-18-8-3-15(26)4-9-18/h3-5,8-14,17,27H,2,6-7H2,1H3,(H,29,30)
InChIKeyUDOQTJZDURCOLP-UHFFFAOYSA-N
MW427.48 g/mol
LogP6.48
Rot. Bonds6

About 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine

1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine (PubChem CID 167428692) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine
PubChem CID167428692
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine
SMILESCCc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccc(F)cc5)cc4n3C3CC3)c2n1
InChIInChI=1S/C25H22FN5O/c1-2-16-5-11-21-24(28-16)22(14-27-21)30-25-29-20-12-10-19(13-23(20)31(25)17-6-7-17)32-18-8-3-15(26)4-9-18/h3-5,8-14,17,27H,2,6-7H2,1H3,(H,29,30)
InChIKeyUDOQTJZDURCOLP-UHFFFAOYSA-N
XLogP6.48
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-N-(5-ethenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine
CID 167428569
5-(4-fluorophenoxy)-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 142429531
2-cyclohexyloxy-6-(4-fluorophenoxy)-1-methylbenzimidazole
CID 154946896
N-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methyl-6-phenoxybenzimidazol-2-amine
CID 167428718
1-cyclopropyl-6-fluoro-2-(1H-pyrazol-4-yl)benzimidazole
CID 155530085
1-cyclopropyl-2-(diethoxymethyl)-6-fluorobenzimidazole
CID 63772330
1-cyclopropyl-2-(2-ethylpyrrolidin-2-yl)-6-fluorobenzimidazole
CID 83058757
1-cyclopropyl-N-[(1-cyclopropyl-6-fluorobenzimidazol-2-yl)methyl]methanamine
CID 55067892
2-bromo-1-cyclopropyl-6-fluorobenzimidazole
CID 83844057
3-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-5-ethylthiophen-2-amine
CID 63614015
(1-cyclopropyl-6-methylbenzimidazol-2-yl)hydrazine
CID 115059619
4-fluoro-N-[6-(methoxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650026

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine?
The IUPAC name of 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine (CID 167428692) is 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine.
What is the SMILES notation for 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine?
The canonical SMILES for 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine is CCc1ccc2[nH]cc(Nc3nc4ccc(Oc5ccc(F)cc5)cc4n3C3CC3)c2n1.
What is the InChIKey of 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine?
The InChIKey is UDOQTJZDURCOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-2-16-5-11-21-24(28-16)22(14-27-21)30-25-29-20-12-10-19(13-23(20)31(25)17-6-7-17)32-18-8-3-15(26)4-9-18/h3-5,8-14,17,27H,2,6-7H2,1H3,(H,29,30).
What are the key properties of 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine?
1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine has a molecular weight of 427.48 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(5-ethyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(4-fluorophenoxy)benzimidazol-2-amine is sourced from PubChem (CID 167428692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).