N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C26H23ClF3N7O2S — CID 159074137

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 159074137) has the molecular formula C26H23ClF3N7O2S and a molecular weight of 590.03 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 159074137
• Molecular Formula: C26H23ClF3N7O2S
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(NCCCc2cccnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C26H23ClF3N7O2S/c1-15(8-20(38)19-10-22(36-14-35-19)32-7-3-5-16-4-2-6-31-11-16)25-34-13-21(40-25)24(39)37-23-9-17(26(28,29)30)18(27)12-33-23/h2,4,6,9-15H,3,5,7-8H2,1H3,(H,32,35,36)(H,33,37,39)
• InChIKey: SRFCHRFCCGNFEJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
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-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 159074137) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(NCCCc2cccnc2)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-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is SRFCHRFCCGNFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O2S/c1-15(8-20(38)19-10-22(36-14-35-19)32-7-3-5-16-4-2-6-31-11-16)25-34-13-21(40-25)24(39)37-23-9-17(26(28,29)30)18(27)12-33-23/h2,4,6,9-15H,3,5,7-8H2,1H3,(H,32,35,36)(H,33,37,39).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 590.03 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 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-oxo-4-[6-(3-pyridin-3-ylpropylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159074137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).