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

C24H23ClF3N7O4S — CID 147063233

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 147063233) has the molecular formula C24H23ClF3N7O4S and a molecular weight of 598.01 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 147063233
• Molecular Formula: C24H23ClF3N7O4S
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.12
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](CC(=O)c1cc(N2CCN(C(=O)CO)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H23ClF3N7O4S/c1-13(6-17(37)16-8-20(32-12-31-16)34-2-4-35(5-3-34)21(38)11-36)23-30-10-18(40-23)22(39)33-19-7-14(24(26,27)28)15(25)9-29-19/h7-10,12-13,36H,2-6,11H2,1H3,(H,29,33,39)/t13-/m0/s1
• InChIKey: BDOPPALXTNCMEE-ZDUSSCGKSA-N
• XLogP: 3.27
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.01
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 147063233) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]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-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1cc(N2CCN(C(=O)CO)CC2)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-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is BDOPPALXTNCMEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23ClF3N7O4S/c1-13(6-17(37)16-8-20(32-12-31-16)34-2-4-35(5-3-34)21(38)11-36)23-30-10-18(40-23)22(39)33-19-7-14(24(26,27)28)15(25)9-29-19/h7-10,12-13,36H,2-6,11H2,1H3,(H,29,33,39)/t13-/m0/s1.

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 598.01 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147063233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).