N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C25H26ClF3N6O3S — CID 147523393

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 147523393) has the molecular formula C25H26ClF3N6O3S and a molecular weight of 583.04 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 147523393
• Molecular Formula: C25H26ClF3N6O3S
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(C(=O)CCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H26ClF3N6O3S/c1-14(8-20(37)18-10-17(32-13-33-18)19(36)6-4-5-7-35(2)3)24-31-12-21(39-24)23(38)34-22-9-15(25(27,28)29)16(26)11-30-22/h9-14H,4-8H2,1-3H3,(H,30,34,38)
• InChIKey: FLPOXYNVYAYLJN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 147523393) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(C(=O)CCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is FLPOXYNVYAYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3S/c1-14(8-20(37)18-10-17(32-13-33-18)19(36)6-4-5-7-35(2)3)24-31-12-21(39-24)23(38)34-22-9-15(25(27,28)29)16(26)11-30-22/h9-14H,4-8H2,1-3H3,(H,30,34,38).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 583.04 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147523393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).