N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

C22H26FN5O — CID 166216891

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)Cc3c[nH]c4ncccc34)cc2F)CC1
InChIInChI=1S/C22H26FN5O/c1-27(2)17-7-10-28(11-8-17)20-6-5-16(13-19(20)23)26-21(29)12-15-14-25-22-18(15)4-3-9-24-22/h3-6,9,13-14,17H,7-8,10-12H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyJEJVIAGBOMZKEI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.41
Rot. Bonds5

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (PubChem CID 166216891) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
PubChem CID166216891
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)Cc3c[nH]c4ncccc34)cc2F)CC1
InChIInChI=1S/C22H26FN5O/c1-27(2)17-7-10-28(11-8-17)20-6-5-16(13-19(20)23)26-21(29)12-15-14-25-22-18(15)4-3-9-24-22/h3-6,9,13-14,17H,7-8,10-12H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyJEJVIAGBOMZKEI-UHFFFAOYSA-N
XLogP3.41
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (CID 166216891) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is CN(C)C1CCN(c2ccc(NC(=O)Cc3c[nH]c4ncccc34)cc2F)CC1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The InChIKey is JEJVIAGBOMZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-27(2)17-7-10-28(11-8-17)20-6-5-16(13-19(20)23)26-21(29)12-15-14-25-22-18(15)4-3-9-24-22/h3-6,9,13-14,17H,7-8,10-12H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 166216891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).