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

C12H18F3N5O2 — CID 89457835

IUPACN-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CC[C@H](O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22)/t8-,9+/m1/s1
InChIKeyHVZRASIAGQAGPM-BDAKNGLRSA-N
MW321.30 g/mol
LogP0.01
Rot. Bonds2

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

N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 89457835) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID89457835
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC NameN-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CC[C@H](O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22)/t8-,9+/m1/s1
InChIKeyHVZRASIAGQAGPM-BDAKNGLRSA-N
XLogP0.01
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide (CID 89457835) is N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1N1CC[C@H](O)[C@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HVZRASIAGQAGPM-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22)/t8-,9+/m1/s1.
What are the key properties of N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 321.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89457835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).