2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C22H22Cl2F3N7O3S — CID 25159861

IUPAC2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(OCCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H22Cl2F3N7O3S/c1-11(32-19(36)17-16(24)20(31-10-30-17)37-6-4-5-34(2)3)21-29-9-14(38-21)18(35)33-15-7-12(22(25,26)27)13(23)8-28-15/h7-11H,4-6H2,1-3H3,(H,32,36)(H,28,33,35)
InChIKeyIYZIOELZMLDFME-UHFFFAOYSA-N
MW592.43 g/mol
LogP4.73
Rot. Bonds10

About 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159861) has the molecular formula C22H22Cl2F3N7O3S and a molecular weight of 592.43 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID25159861
Molecular FormulaC22H22Cl2F3N7O3S
Molecular Weight592.43 g/mol
Exact Mass591.08
IUPAC Name2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(OCCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H22Cl2F3N7O3S/c1-11(32-19(36)17-16(24)20(31-10-30-17)37-6-4-5-34(2)3)21-29-9-14(38-21)18(35)33-15-7-12(22(25,26)27)13(23)8-28-15/h7-11H,4-6H2,1-3H3,(H,32,36)(H,28,33,35)
InChIKeyIYZIOELZMLDFME-UHFFFAOYSA-N
XLogP4.73
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159861) is 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(OCCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IYZIOELZMLDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N7O3S/c1-11(32-19(36)17-16(24)20(31-10-30-17)37-6-4-5-34(2)3)21-29-9-14(38-21)18(35)33-15-7-12(22(25,26)27)13(23)8-28-15/h7-11H,4-6H2,1-3H3,(H,32,36)(H,28,33,35).
What are the key properties of 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 592.43 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-[3-(dimethylamino)propoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).