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

C12H18F3N5O — CID 89479404

IUPACN-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1[C@]1(NC(=O)C(F)(F)F)CCCNCC1
InChIInChI=1S/C12H18F3N5O/c1-20-9(8(16)7-18-20)11(3-2-5-17-6-4-11)19-10(21)12(13,14)15/h7,17H,2-6,16H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIAFHOUZHBRTGFS-NSHDSACASA-N
MW305.30 g/mol
LogP0.65
Rot. Bonds2

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

N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89479404) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89479404
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC NameN-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1[C@]1(NC(=O)C(F)(F)F)CCCNCC1
InChIInChI=1S/C12H18F3N5O/c1-20-9(8(16)7-18-20)11(3-2-5-17-6-4-11)19-10(21)12(13,14)15/h7,17H,2-6,16H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIAFHOUZHBRTGFS-NSHDSACASA-N
XLogP0.65
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 89479404) is N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1[C@]1(NC(=O)C(F)(F)F)CCCNCC1.
What is the InChIKey of N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IAFHOUZHBRTGFS-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-20-9(8(16)7-18-20)11(3-2-5-17-6-4-11)19-10(21)12(13,14)15/h7,17H,2-6,16H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 305.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(4-amino-1-methylpyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89479404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).