2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide

C17H15ClF3N5O2 — CID 129032833

IUPAC2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)F)c1cnc(NC2(c3cc(Cl)ccc3F)CCC2)nc1
InChIInChI=1S/C17H15ClF3N5O2/c18-10-2-3-12(19)11(6-10)17(4-1-5-17)24-16-22-7-9(8-23-16)14(27)25-26-15(28)13(20)21/h2-3,6-8,13H,1,4-5H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyLEMPXMHGGZVATK-UHFFFAOYSA-N
MW413.79 g/mol
LogP2.79
Rot. Bonds5

About 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide

2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide (PubChem CID 129032833) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
PubChem CID129032833
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)F)c1cnc(NC2(c3cc(Cl)ccc3F)CCC2)nc1
InChIInChI=1S/C17H15ClF3N5O2/c18-10-2-3-12(19)11(6-10)17(4-1-5-17)24-16-22-7-9(8-23-16)14(27)25-26-15(28)13(20)21/h2-3,6-8,13H,1,4-5H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyLEMPXMHGGZVATK-UHFFFAOYSA-N
XLogP2.79
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide?
The IUPAC name of 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide (CID 129032833) is 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide is O=C(NNC(=O)C(F)F)c1cnc(NC2(c3cc(Cl)ccc3F)CCC2)nc1.
What is the InChIKey of 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide?
The InChIKey is LEMPXMHGGZVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c18-10-2-3-12(19)11(6-10)17(4-1-5-17)24-16-22-7-9(8-23-16)14(27)25-26-15(28)13(20)21/h2-3,6-8,13H,1,4-5H2,(H,25,27)(H,26,28)(H,22,23,24).
What are the key properties of 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide?
2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide has a molecular weight of 413.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 129032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).