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

C24H19ClF3N7O3S — CID 158048071

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 158048071) has the molecular formula C24H19ClF3N7O3S and a molecular weight of 577.98 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(2-methoxy-3-pyridinyl)amino]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-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 158048071
• Molecular Formula: C24H19ClF3N7O3S
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: COc1ncccc1Nc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
• InChI: InChI=1S/C24H19ClF3N7O3S/c1-12(6-17(36)16-8-20(33-11-32-16)34-15-4-3-5-29-22(15)38-2)23-31-10-18(39-23)21(37)35-19-7-13(24(26,27)28)14(25)9-30-19/h3-5,7-12H,6H2,1-2H3,(H,30,35,37)(H,32,33,34)
• InChIKey: FJDPJPIXIVPHQC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 131.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	5.78
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-[4-[6-[(2-methoxy-3-pyridinyl)amino]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-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 158048071) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(2-methoxy-3-pyridinyl)amino]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-[(2-methoxy-3-pyridinyl)amino]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-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is COc1ncccc1Nc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.

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

The InChIKey is FJDPJPIXIVPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3S/c1-12(6-17(36)16-8-20(33-11-32-16)34-15-4-3-5-29-22(15)38-2)23-31-10-18(39-23)21(37)35-19-7-13(24(26,27)28)14(25)9-30-19/h3-5,7-12H,6H2,1-2H3,(H,30,35,37)(H,32,33,34).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 577.98 g/mol, XLogP of 5.78, 9 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-[4-[6-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158048071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).