3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine

C20H13F3N4S — CID 118903771

IUPAC3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine
SMILESNc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F
InChIInChI=1S/C20H13F3N4S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H4,24,25,27)
InChIKeyNTWJFAOXHCJUCP-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.12
Rot. Bonds3

About 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine

3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine (PubChem CID 118903771) has the molecular formula C20H13F3N4S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine
PubChem CID118903771
Molecular FormulaC20H13F3N4S
Molecular Weight398.41 g/mol
Exact Mass398.08
IUPAC Name3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine
SMILESNc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F
InChIInChI=1S/C20H13F3N4S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H4,24,25,27)
InChIKeyNTWJFAOXHCJUCP-UHFFFAOYSA-N
XLogP5.12
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine?
The IUPAC name of 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine (CID 118903771) is 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine.
What is the SMILES notation for 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine?
The canonical SMILES for 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine is Nc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)c1F.
What is the InChIKey of 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine?
The InChIKey is NTWJFAOXHCJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4S/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(28-18)15-16(22)19(24)27-20(25)17(15)23/h1-9H,(H4,24,25,27).
What are the key properties of 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine?
3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine has a molecular weight of 398.41 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine-2,6-diamine is sourced from PubChem (CID 118903771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).