2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide

C21H17ClF3N5O2S — CID 166816099

IUPAC2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC1(F)F)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C21H17ClF3N5O2S/c22-18(23)20(32)30(14-3-1-12(2-4-14)15-9-28-11-33-15)17(13-7-26-10-27-8-13)19(31)29-16-5-6-21(16,24)25/h1-4,7-11,16-18H,5-6H2,(H,29,31)
InChIKeyYCTHVMDJZGIWRF-UHFFFAOYSA-N
MW495.91 g/mol
LogP4.12
Rot. Bonds7

About 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide (PubChem CID 166816099) has the molecular formula C21H17ClF3N5O2S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
PubChem CID166816099
Molecular FormulaC21H17ClF3N5O2S
Molecular Weight495.91 g/mol
Exact Mass495.07
IUPAC Name2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC1(F)F)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(-c2cncs2)cc1
InChIInChI=1S/C21H17ClF3N5O2S/c22-18(23)20(32)30(14-3-1-12(2-4-14)15-9-28-11-33-15)17(13-7-26-10-27-8-13)19(31)29-16-5-6-21(16,24)25/h1-4,7-11,16-18H,5-6H2,(H,29,31)
InChIKeyYCTHVMDJZGIWRF-UHFFFAOYSA-N
XLogP4.12
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533782
CID 174072314
CID 174072314
2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide
CID 166816102
2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533785
2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
CID 166816140
(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
CID 162533796
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide
CID 162533766
CID 174072278
CID 174072278
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 168511483
2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 174176831
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 166816137

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide (CID 166816099) is 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC1(F)F)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(-c2cncs2)cc1.
What is the InChIKey of 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is YCTHVMDJZGIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2S/c22-18(23)20(32)30(14-3-1-12(2-4-14)15-9-28-11-33-15)17(13-7-26-10-27-8-13)19(31)29-16-5-6-21(16,24)25/h1-4,7-11,16-18H,5-6H2,(H,29,31).
What are the key properties of 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 495.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 166816099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).