N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide

C16H19F3N4O2 — CID 174811154

IUPACN-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide
SMILESCCC(=O)NC1(NCc2ccc(OCC(F)F)c(F)c2)C=NC=CN1
InChIInChI=1S/C16H19F3N4O2/c1-2-15(24)23-16(10-20-5-6-21-16)22-8-11-3-4-13(12(17)7-11)25-9-14(18)19/h3-7,10,14,21-22H,2,8-9H2,1H3,(H,23,24)
InChIKeyUAHQCEMFLCVODN-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.88
Rot. Bonds8

About N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide

N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide (PubChem CID 174811154) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide
PubChem CID174811154
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC NameN-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide
SMILESCCC(=O)NC1(NCc2ccc(OCC(F)F)c(F)c2)C=NC=CN1
InChIInChI=1S/C16H19F3N4O2/c1-2-15(24)23-16(10-20-5-6-21-16)22-8-11-3-4-13(12(17)7-11)25-9-14(18)19/h3-7,10,14,21-22H,2,8-9H2,1H3,(H,23,24)
InChIKeyUAHQCEMFLCVODN-UHFFFAOYSA-N
XLogP1.88
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide?
The IUPAC name of N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide (CID 174811154) is N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide.
What is the SMILES notation for N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide?
The canonical SMILES for N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide is CCC(=O)NC1(NCc2ccc(OCC(F)F)c(F)c2)C=NC=CN1.
What is the InChIKey of N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide?
The InChIKey is UAHQCEMFLCVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-2-15(24)23-16(10-20-5-6-21-16)22-8-11-3-4-13(12(17)7-11)25-9-14(18)19/h3-7,10,14,21-22H,2,8-9H2,1H3,(H,23,24).
What are the key properties of N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide?
N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide has a molecular weight of 356.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methylamino]-1H-pyrazin-2-yl]propanamide is sourced from PubChem (CID 174811154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).