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

C13H17F6N5O — CID 86680100

IUPACN-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(CC(F)F)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F6N5O/c14-7-1-3-23(4-2-9(7)22-12(25)13(17,18)19)11-8(20)5-21-24(11)6-10(15)16/h5,7,9-10H,1-4,6,20H2,(H,22,25)
InChIKeyPEOOYFBPLHIFDU-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.72
Rot. Bonds4

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

N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86680100) has the molecular formula C13H17F6N5O and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86680100
Molecular FormulaC13H17F6N5O
Molecular Weight373.30 g/mol
Exact Mass373.13
IUPAC NameN-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESNc1cnn(CC(F)F)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H17F6N5O/c14-7-1-3-23(4-2-9(7)22-12(25)13(17,18)19)11-8(20)5-21-24(11)6-10(15)16/h5,7,9-10H,1-4,6,20H2,(H,22,25)
InChIKeyPEOOYFBPLHIFDU-UHFFFAOYSA-N
XLogP1.72
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.72
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-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86680100) is N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is Nc1cnn(CC(F)F)c1N1CCC(F)C(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PEOOYFBPLHIFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6N5O/c14-7-1-3-23(4-2-9(7)22-12(25)13(17,18)19)11-8(20)5-21-24(11)6-10(15)16/h5,7,9-10H,1-4,6,20H2,(H,22,25).
What are the key properties of N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 373.30 g/mol, XLogP of 1.72, 4 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-(2,2-difluoroethyl)pyrazol-5-yl]-5-fluoroazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).