N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

C13H17F6N5O — CID 86679992

IUPACN-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(CC(F)(F)F)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F6N5O/c14-12(15,16)7-24-10(9(20)6-21-24)23-4-1-2-8(3-5-23)22-11(25)13(17,18)19/h6,8H,1-5,7,20H2,(H,22,25)/t8-/m1/s1
InChIKeyFDWPOXXOZXPSOU-MRVPVSSYSA-N
MW373.30 g/mol
LogP2.07
Rot. Bonds3

About N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86679992) has the molecular formula C13H17F6N5O and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86679992
Molecular FormulaC13H17F6N5O
Molecular Weight373.30 g/mol
Exact Mass373.13
IUPAC NameN-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(CC(F)(F)F)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F6N5O/c14-12(15,16)7-24-10(9(20)6-21-24)23-4-1-2-8(3-5-23)22-11(25)13(17,18)19/h6,8H,1-5,7,20H2,(H,22,25)/t8-/m1/s1
InChIKeyFDWPOXXOZXPSOU-MRVPVSSYSA-N
XLogP2.07
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 86679992) is N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is Nc1cnn(CC(F)(F)F)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FDWPOXXOZXPSOU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F6N5O/c14-12(15,16)7-24-10(9(20)6-21-24)23-4-1-2-8(3-5-23)22-11(25)13(17,18)19/h6,8H,1-5,7,20H2,(H,22,25)/t8-/m1/s1.
What are the key properties of N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 373.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86679992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).