N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

C26H29FN4 — CID 21352979

IUPACN,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCCCCN(CCCC)c1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C26H29FN4/c1-3-5-17-31(18-6-4-2)23-12-11-22-24(19-13-15-28-16-14-19)25(30-26(22)29-23)20-7-9-21(27)10-8-20/h7-16H,3-6,17-18H2,1-2H3,(H,29,30)
InChIKeyDGLOAUXMABCTSL-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.84
Rot. Bonds9

About N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 21352979) has the molecular formula C26H29FN4 and a molecular weight of 416.54 g/mol. Its IUPAC name is N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID21352979
Molecular FormulaC26H29FN4
Molecular Weight416.54 g/mol
Exact Mass416.24
IUPAC NameN,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCCCCN(CCCC)c1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C26H29FN4/c1-3-5-17-31(18-6-4-2)23-12-11-22-24(19-13-15-28-16-14-19)25(30-26(22)29-23)20-7-9-21(27)10-8-20/h7-16H,3-6,17-18H2,1-2H3,(H,29,30)
InChIKeyDGLOAUXMABCTSL-UHFFFAOYSA-N
XLogP6.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 21352979) is N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine is CCCCN(CCCC)c1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is DGLOAUXMABCTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4/c1-3-5-17-31(18-6-4-2)23-12-11-22-24(19-13-15-28-16-14-19)25(30-26(22)29-23)20-7-9-21(27)10-8-20/h7-16H,3-6,17-18H2,1-2H3,(H,29,30).
What are the key properties of N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 416.54 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 21352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).