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

C14H19F4N5O — CID 86680111

IUPACN-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(C2CC2)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F4N5O/c15-9-3-5-22(6-4-11(9)21-13(24)14(16,17)18)12-10(19)7-20-23(12)8-1-2-8/h7-9,11H,1-6,19H2,(H,21,24)
InChIKeyISFPEZNFFHVNFQ-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.79
Rot. Bonds3

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

N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86680111) has the molecular formula C14H19F4N5O and a molecular weight of 349.33 g/mol. Its IUPAC name is N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86680111
Molecular FormulaC14H19F4N5O
Molecular Weight349.33 g/mol
Exact Mass349.15
IUPAC NameN-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(C2CC2)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F4N5O/c15-9-3-5-22(6-4-11(9)21-13(24)14(16,17)18)12-10(19)7-20-23(12)8-1-2-8/h7-9,11H,1-6,19H2,(H,21,24)
InChIKeyISFPEZNFFHVNFQ-UHFFFAOYSA-N
XLogP1.79
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.79
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-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86680111) is N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is Nc1cnn(C2CC2)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ISFPEZNFFHVNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N5O/c15-9-3-5-22(6-4-11(9)21-13(24)14(16,17)18)12-10(19)7-20-23(12)8-1-2-8/h7-9,11H,1-6,19H2,(H,21,24).
What are the key properties of N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-amino-1-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 349.33 g/mol, XLogP of 1.79, 3 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-cyclopropylpyrazol-5-yl)-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86680111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).