4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline

C22H27FN4O — CID 176715769

IUPAC4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2ccc3cc(COCN4CCC(F)CC4)cnc32)cc1
InChIInChI=1S/C22H27FN4O/c1-25(2)20-3-5-21(6-4-20)27-12-7-18-13-17(14-24-22(18)27)15-28-16-26-10-8-19(23)9-11-26/h3-7,12-14,19H,8-11,15-16H2,1-2H3
InChIKeyJWUWNEUZLSIPGU-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.00
Rot. Bonds6

About 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline

4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline (PubChem CID 176715769) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline
PubChem CID176715769
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2ccc3cc(COCN4CCC(F)CC4)cnc32)cc1
InChIInChI=1S/C22H27FN4O/c1-25(2)20-3-5-21(6-4-20)27-12-7-18-13-17(14-24-22(18)27)15-28-16-26-10-8-19(23)9-11-26/h3-7,12-14,19H,8-11,15-16H2,1-2H3
InChIKeyJWUWNEUZLSIPGU-UHFFFAOYSA-N
XLogP4.00
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline (CID 176715769) is 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2ccc3cc(COCN4CCC(F)CC4)cnc32)cc1.
What is the InChIKey of 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline?
The InChIKey is JWUWNEUZLSIPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-25(2)20-3-5-21(6-4-20)27-12-7-18-13-17(14-24-22(18)27)15-28-16-26-10-8-19(23)9-11-26/h3-7,12-14,19H,8-11,15-16H2,1-2H3.
What are the key properties of 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline?
4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline has a molecular weight of 382.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluoropiperidin-1-yl)methoxymethyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 176715769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).