N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C24H16ClF3N8O2S — CID 25160402

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160402) has the molecular formula C24H16ClF3N8O2S and a molecular weight of 572.96 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160402
• Molecular Formula: C24H16ClF3N8O2S
• Molecular Weight: 572.96 g/mol
• Exact Mass: 572.08
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(-c2cnc3[nH]ccc3c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H16ClF3N8O2S/c1-11(23-32-9-18(39-23)22(38)36-19-5-14(24(26,27)28)15(25)8-30-19)35-21(37)17-6-16(33-10-34-17)13-4-12-2-3-29-20(12)31-7-13/h2-11H,1H3,(H,29,31)(H,35,37)(H,30,36,38)
• InChIKey: MCLRPFBWIRYOQU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160402) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(-c2cnc3[nH]ccc3c2)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-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is MCLRPFBWIRYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N8O2S/c1-11(23-32-9-18(39-23)22(38)36-19-5-14(24(26,27)28)15(25)8-30-19)35-21(37)17-6-16(33-10-34-17)13-4-12-2-3-29-20(12)31-7-13/h2-11H,1H3,(H,29,31)(H,35,37)(H,30,36,38).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 572.96 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).