2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

C18H21F4N5 — CID 177203884

IUPAC2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCN1CCCN(c2ccc(Nc3cc(N)c(C(F)(F)F)cn3)cc2F)CC1
InChIInChI=1S/C18H21F4N5/c1-26-5-2-6-27(8-7-26)16-4-3-12(9-14(16)19)25-17-10-15(23)13(11-24-17)18(20,21)22/h3-4,9-11H,2,5-8H2,1H3,(H3,23,24,25)
InChIKeyYWQGVAWEKQPENK-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.71
Rot. Bonds3

About 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 177203884) has the molecular formula C18H21F4N5 and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID177203884
Molecular FormulaC18H21F4N5
Molecular Weight383.39 g/mol
Exact Mass383.17
IUPAC Name2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCN1CCCN(c2ccc(Nc3cc(N)c(C(F)(F)F)cn3)cc2F)CC1
InChIInChI=1S/C18H21F4N5/c1-26-5-2-6-27(8-7-26)16-4-3-12(9-14(16)19)25-17-10-15(23)13(11-24-17)18(20,21)22/h3-4,9-11H,2,5-8H2,1H3,(H3,23,24,25)
InChIKeyYWQGVAWEKQPENK-UHFFFAOYSA-N
XLogP3.71
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
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 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (CID 177203884) is 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is CN1CCCN(c2ccc(Nc3cc(N)c(C(F)(F)F)cn3)cc2F)CC1.
What is the InChIKey of 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is YWQGVAWEKQPENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5/c1-26-5-2-6-27(8-7-26)16-4-3-12(9-14(16)19)25-17-10-15(23)13(11-24-17)18(20,21)22/h3-4,9-11H,2,5-8H2,1H3,(H3,23,24,25).
What are the key properties of 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 383.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 177203884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).