4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide

C16H26F2N6O2 — CID 49125700

IUPAC4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H26F2N6O2/c17-13(18)12-21-8-10-22(11-9-21)15(25)19-5-3-7-24-16(26)23-6-2-1-4-14(23)20-24/h13H,1-12H2,(H,19,25)
InChIKeyDUTSVSGACQEXQE-UHFFFAOYSA-N
MW372.42 g/mol
LogP0.36
Rot. Bonds6

About 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide (PubChem CID 49125700) has the molecular formula C16H26F2N6O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide
PubChem CID49125700
Molecular FormulaC16H26F2N6O2
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Name4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H26F2N6O2/c17-13(18)12-21-8-10-22(11-9-21)15(25)19-5-3-7-24-16(26)23-6-2-1-4-14(23)20-24/h13H,1-12H2,(H,19,25)
InChIKeyDUTSVSGACQEXQE-UHFFFAOYSA-N
XLogP0.36
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide (CID 49125700) is 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide is O=C(NCCCn1nc2n(c1=O)CCCC2)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide?
The InChIKey is DUTSVSGACQEXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N6O2/c17-13(18)12-21-8-10-22(11-9-21)15(25)19-5-3-7-24-16(26)23-6-2-1-4-14(23)20-24/h13H,1-12H2,(H,19,25).
What are the key properties of 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 49125700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).