3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine

C22H24FN5 — CID 139553743

IUPAC3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine
SMILESCN(C)C1CC(n2cnc(C3=CCC(F)C=C3)c2-c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C22H24FN5/c1-27(2)16-11-17(12-16)28-13-26-20(14-3-5-15(23)6-4-14)21(28)18-7-9-24-22-19(18)8-10-25-22/h3-5,7-10,13,15-17H,6,11-12H2,1-2H3,(H,24,25)
InChIKeyBBNGLGLNHQHSAH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.37
Rot. Bonds4

About 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine

3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine (PubChem CID 139553743) has the molecular formula C22H24FN5 and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine
PubChem CID139553743
Molecular FormulaC22H24FN5
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine
SMILESCN(C)C1CC(n2cnc(C3=CCC(F)C=C3)c2-c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C22H24FN5/c1-27(2)16-11-17(12-16)28-13-26-20(14-3-5-15(23)6-4-14)21(28)18-7-9-24-22-19(18)8-10-25-22/h3-5,7-10,13,15-17H,6,11-12H2,1-2H3,(H,24,25)
InChIKeyBBNGLGLNHQHSAH-UHFFFAOYSA-N
XLogP4.37
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine?
The IUPAC name of 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine (CID 139553743) is 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine.
What is the SMILES notation for 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine?
The canonical SMILES for 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine is CN(C)C1CC(n2cnc(C3=CCC(F)C=C3)c2-c2ccnc3[nH]ccc23)C1.
What is the InChIKey of 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine?
The InChIKey is BBNGLGLNHQHSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5/c1-27(2)16-11-17(12-16)28-13-26-20(14-3-5-15(23)6-4-14)21(28)18-7-9-24-22-19(18)8-10-25-22/h3-5,7-10,13,15-17H,6,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine?
3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine has a molecular weight of 377.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorocyclohexa-1,5-dien-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclobutan-1-amine is sourced from PubChem (CID 139553743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).