4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine

C20H17F2N5 — CID 158180198

IUPAC4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine
SMILESNc1cc(NCC(F)(F)c2ccccn2)c2ccc(C3=CC=NC3)cc2n1
InChIInChI=1S/C20H17F2N5/c21-20(22,18-3-1-2-7-25-18)12-26-16-10-19(23)27-17-9-13(4-5-15(16)17)14-6-8-24-11-14/h1-10H,11-12H2,(H3,23,26,27)
InChIKeyIBNREBWARFQEEU-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.88
Rot. Bonds5

About 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine

4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine (PubChem CID 158180198) has the molecular formula C20H17F2N5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine
PubChem CID158180198
Molecular FormulaC20H17F2N5
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine
SMILESNc1cc(NCC(F)(F)c2ccccn2)c2ccc(C3=CC=NC3)cc2n1
InChIInChI=1S/C20H17F2N5/c21-20(22,18-3-1-2-7-25-18)12-26-16-10-19(23)27-17-9-13(4-5-15(16)17)14-6-8-24-11-14/h1-10H,11-12H2,(H3,23,26,27)
InChIKeyIBNREBWARFQEEU-UHFFFAOYSA-N
XLogP3.88
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine (CID 158180198) is 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine is Nc1cc(NCC(F)(F)c2ccccn2)c2ccc(C3=CC=NC3)cc2n1.
What is the InChIKey of 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine?
The InChIKey is IBNREBWARFQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5/c21-20(22,18-3-1-2-7-25-18)12-26-16-10-19(23)27-17-9-13(4-5-15(16)17)14-6-8-24-11-14/h1-10H,11-12H2,(H3,23,26,27).
What are the key properties of 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine?
4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine has a molecular weight of 365.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine is sourced from PubChem (CID 158180198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).