N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine

C18H26FN5 — CID 166058333

IUPACN-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine
SMILESCc1cccc(F)c1N1CCCC(NCc2cn(C)nc2N)CC1
InChIInChI=1S/C18H26FN5/c1-13-5-3-7-16(19)17(13)24-9-4-6-15(8-10-24)21-11-14-12-23(2)22-18(14)20/h3,5,7,12,15,21H,4,6,8-11H2,1-2H3,(H2,20,22)
InChIKeyLNJJYHVUCYKXJT-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.60
Rot. Bonds4

About N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine

N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine (PubChem CID 166058333) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine.

Molecular Properties

Compound NameN-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine
PubChem CID166058333
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC NameN-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine
SMILESCc1cccc(F)c1N1CCCC(NCc2cn(C)nc2N)CC1
InChIInChI=1S/C18H26FN5/c1-13-5-3-7-16(19)17(13)24-9-4-6-15(8-10-24)21-11-14-12-23(2)22-18(14)20/h3,5,7,12,15,21H,4,6,8-11H2,1-2H3,(H2,20,22)
InChIKeyLNJJYHVUCYKXJT-UHFFFAOYSA-N
XLogP2.60
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine?
The IUPAC name of N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine (CID 166058333) is N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine.
What is the SMILES notation for N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine?
The canonical SMILES for N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine is Cc1cccc(F)c1N1CCCC(NCc2cn(C)nc2N)CC1.
What is the InChIKey of N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine?
The InChIKey is LNJJYHVUCYKXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-13-5-3-7-16(19)17(13)24-9-4-6-15(8-10-24)21-11-14-12-23(2)22-18(14)20/h3,5,7,12,15,21H,4,6,8-11H2,1-2H3,(H2,20,22).
What are the key properties of N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine?
N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine has a molecular weight of 331.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine is sourced from PubChem (CID 166058333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).