2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

C36H34Cl2F4N6O3 — CID 162203534

IUPAC2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
SMILESNCC(=O)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1
InChIInChI=1S/C19H17ClF3N3O2.C17H17ClFN3O/c20-12-2-3-14(21)13(6-12)19(4-1-5-19)7-16-24-8-11(9-25-16)15(27)10-26-18(28)17(22)23;18-12-2-3-14(19)13(6-12)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,8-9,17H,1,4-5,7,10H2,(H,26,28);2-3,6,9-10H,1,4-5,7-8,20H2
InChIKeyZRWXNUMEXUIZBN-UHFFFAOYSA-N
MW745.61 g/mol
LogP6.57
Rot. Bonds12

About 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (PubChem CID 162203534) has the molecular formula C36H34Cl2F4N6O3 and a molecular weight of 745.61 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
PubChem CID162203534
Molecular FormulaC36H34Cl2F4N6O3
Molecular Weight745.61 g/mol
Exact Mass744.20
IUPAC Name2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
SMILESNCC(=O)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1
InChIInChI=1S/C19H17ClF3N3O2.C17H17ClFN3O/c20-12-2-3-14(21)13(6-12)19(4-1-5-19)7-16-24-8-11(9-25-16)15(27)10-26-18(28)17(22)23;18-12-2-3-14(19)13(6-12)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,8-9,17H,1,4-5,7,10H2,(H,26,28);2-3,6,9-10H,1,4-5,7-8,20H2
InChIKeyZRWXNUMEXUIZBN-UHFFFAOYSA-N
XLogP6.57
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.61
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?
The IUPAC name of 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (CID 162203534) is 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is NCC(=O)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3cc(Cl)ccc3F)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?
The InChIKey is ZRWXNUMEXUIZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2.C17H17ClFN3O/c20-12-2-3-14(21)13(6-12)19(4-1-5-19)7-16-24-8-11(9-25-16)15(27)10-26-18(28)17(22)23;18-12-2-3-14(19)13(6-12)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,8-9,17H,1,4-5,7,10H2,(H,26,28);2-3,6,9-10H,1,4-5,7-8,20H2.
What are the key properties of 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?
2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide has a molecular weight of 745.61 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 162203534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).