(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine

C10H17F2N5 — CID 89456595

IUPAC(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine
SMILESCn1ncc(N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIInChI=1S/C10H17F2N5/c1-16-9(8(14)5-15-16)17-3-2-7(13)4-10(11,12)6-17/h5,7H,2-4,6,13-14H2,1H3/t7-/m1/s1
InChIKeyYQBZZJOMEYGOPL-SSDOTTSWSA-N
MW245.28 g/mol
LogP0.57
Rot. Bonds1

About (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine

(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine (PubChem CID 89456595) has the molecular formula C10H17F2N5 and a molecular weight of 245.28 g/mol. Its IUPAC name is (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine.

Molecular Properties

Compound Name(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine
PubChem CID89456595
Molecular FormulaC10H17F2N5
Molecular Weight245.28 g/mol
Exact Mass245.15
IUPAC Name(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine
SMILESCn1ncc(N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIInChI=1S/C10H17F2N5/c1-16-9(8(14)5-15-16)17-3-2-7(13)4-10(11,12)6-17/h5,7H,2-4,6,13-14H2,1H3/t7-/m1/s1
InChIKeyYQBZZJOMEYGOPL-SSDOTTSWSA-N
XLogP0.57
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine?
The IUPAC name of (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine (CID 89456595) is (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine.
What is the SMILES notation for (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine?
The canonical SMILES for (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine is Cn1ncc(N)c1N1CC[C@@H](N)CC(F)(F)C1.
What is the InChIKey of (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine?
The InChIKey is YQBZZJOMEYGOPL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17F2N5/c1-16-9(8(14)5-15-16)17-3-2-7(13)4-10(11,12)6-17/h5,7H,2-4,6,13-14H2,1H3/t7-/m1/s1.
What are the key properties of (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine?
(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine has a molecular weight of 245.28 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine is sourced from PubChem (CID 89456595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).