N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide

C12H17F4N5O — CID 86680076

IUPACN-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22)
InChIKeyYOIGIPWMLAENDH-UHFFFAOYSA-N
MW323.29 g/mol
LogP0.99
Rot. Bonds2

About N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86680076) has the molecular formula C12H17F4N5O and a molecular weight of 323.29 g/mol. Its IUPAC name is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86680076
Molecular FormulaC12H17F4N5O
Molecular Weight323.29 g/mol
Exact Mass323.14
IUPAC NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22)
InChIKeyYOIGIPWMLAENDH-UHFFFAOYSA-N
XLogP0.99
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86680076) is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YOIGIPWMLAENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N5O/c1-20-10(8(17)6-18-20)21-4-2-7(13)9(3-5-21)19-11(22)12(14,15)16/h6-7,9H,2-5,17H2,1H3,(H,19,22).
What are the key properties of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 323.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86680076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).