2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C19H19F3N4O — CID 68856437

IUPAC2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESNc1cc(F)ccc1NCC(=O)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C19H19F3N4O/c20-10-2-4-17(14(22)5-10)26-8-12-13(9-26)19(12)25-18(27)7-24-16-3-1-11(21)6-15(16)23/h1-6,12-13,19,24H,7-9,23H2,(H,25,27)
InChIKeyPCLMTXVMBLXBCD-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.35
Rot. Bonds5

About 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 68856437) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID68856437
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESNc1cc(F)ccc1NCC(=O)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C19H19F3N4O/c20-10-2-4-17(14(22)5-10)26-8-12-13(9-26)19(12)25-18(27)7-24-16-3-1-11(21)6-15(16)23/h1-6,12-13,19,24H,7-9,23H2,(H,25,27)
InChIKeyPCLMTXVMBLXBCD-UHFFFAOYSA-N
XLogP2.35
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 68856437) is 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is Nc1cc(F)ccc1NCC(=O)NC1C2CN(c3ccc(F)cc3F)CC21.
What is the InChIKey of 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is PCLMTXVMBLXBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c20-10-2-4-17(14(22)5-10)26-8-12-13(9-26)19(12)25-18(27)7-24-16-3-1-11(21)6-15(16)23/h1-6,12-13,19,24H,7-9,23H2,(H,25,27).
What are the key properties of 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 376.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 68856437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).