2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide

C24H22ClF2N5O3 — CID 162533775

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC2(C1)CC(F)(F)C2)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C24H22ClF2N5O3/c25-7-20(33)32(18-3-1-15(2-4-18)19-10-30-14-35-19)21(16-8-28-13-29-9-16)22(34)31-17-5-23(6-17)11-24(26,27)12-23/h1-4,8-10,13-14,17,21H,5-7,11-12H2,(H,31,34)
InChIKeyARQGTDZQUWIURS-UHFFFAOYSA-N
MW501.92 g/mol
LogP4.14
Rot. Bonds7

About 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533775) has the molecular formula C24H22ClF2N5O3 and a molecular weight of 501.92 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide
PubChem CID162533775
Molecular FormulaC24H22ClF2N5O3
Molecular Weight501.92 g/mol
Exact Mass501.14
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC2(C1)CC(F)(F)C2)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C24H22ClF2N5O3/c25-7-20(33)32(18-3-1-15(2-4-18)19-10-30-14-35-19)21(16-8-28-13-29-9-16)22(34)31-17-5-23(6-17)11-24(26,27)12-23/h1-4,8-10,13-14,17,21H,5-7,11-12H2,(H,31,34)
InChIKeyARQGTDZQUWIURS-UHFFFAOYSA-N
XLogP4.14
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide with MolForge

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Related Compounds

4-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118394982
5-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-5,8-diaza-spiro[3.5]nonan-9-one
CID 118395112
WO2021219089, INSCoV-501I
CID 162533609
WO2021219089, INSCoV-537I
CID 162533701
WO2021219089, INCoV-600B
CID 162533754
WO2021219089, INCoV-600B (1A)
CID 162533757
WO2021219089, INCoV-600B (1B)
CID 162533758
WO2021219089, INCoV-600B (2)
CID 162533759
WO2021219089, INCoV-600B (2A)
CID 162533760
WO2021219089, INCoV-600B (2B)
CID 162533762
WO2021219089, INCoV-600D
CID 162533773
WO2021219089, INSCoV-501S
CID 162533620

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide (CID 162533775) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide is O=C(NC1CC2(C1)CC(F)(F)C2)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide?
The InChIKey is ARQGTDZQUWIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O3/c25-7-20(33)32(18-3-1-15(2-4-18)19-10-30-14-35-19)21(16-8-28-13-29-9-16)22(34)31-17-5-23(6-17)11-24(26,27)12-23/h1-4,8-10,13-14,17,21H,5-7,11-12H2,(H,31,34).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide has a molecular weight of 501.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2,2-difluorospiro[3.3]heptan-6-yl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).