3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one

C26H29FN6O — CID 139552383

IUPAC3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCN(C)CCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C26H29FN6O/c1-31(2)14-11-23(34)32-15-9-20(10-16-32)33-17-30-24(18-3-5-19(27)6-4-18)25(33)21-7-12-28-26-22(21)8-13-29-26/h3-8,12-13,17,20H,9-11,14-16H2,1-2H3,(H,28,29)
InChIKeyXRIOCZFHGGLAHN-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.35
Rot. Bonds6

About 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one

3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 139552383) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID139552383
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCN(C)CCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C26H29FN6O/c1-31(2)14-11-23(34)32-15-9-20(10-16-32)33-17-30-24(18-3-5-19(27)6-4-18)25(33)21-7-12-28-26-22(21)8-13-29-26/h3-8,12-13,17,20H,9-11,14-16H2,1-2H3,(H,28,29)
InChIKeyXRIOCZFHGGLAHN-UHFFFAOYSA-N
XLogP4.35
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]methanesulfonamide
CID 139552341
1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]ethenesulfonamide
CID 175714717
4-(3-cyclohexyl-5-phenylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 139553377
ethyl 4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-fluorophenyl)-3-(furan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(furan-3-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(4-fluorophenyl)-3-[3-(trifluoromethoxy)propyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 158403835
1-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 166068445
4-[5-(4-fluorophenyl)-3-(3-methoxypropyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552481
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170327849
4-[5-(4-fluorophenyl)-3-[(2-methyltriazol-4-yl)methyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552543
4-[5-(4-fluorophenyl)-3-(pyridin-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552430
2-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]-1,3-thiazole-4-carboxylic acid;propan-2-amine
CID 69192051
4-[[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]methyl]-1,2-thiazole
CID 139552395
4-[5-(4-fluorophenyl)-3-(furan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552353

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one (CID 139552383) is 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one is CN(C)CCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc3[nH]ccc23)CC1.
What is the InChIKey of 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is XRIOCZFHGGLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-31(2)14-11-23(34)32-15-9-20(10-16-32)33-17-30-24(18-3-5-19(27)6-4-18)25(33)21-7-12-28-26-22(21)8-13-29-26/h3-8,12-13,17,20H,9-11,14-16H2,1-2H3,(H,28,29).
What are the key properties of 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one?
3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 460.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 139552383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).