N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C20H15ClF3N7O2S — CID 25152821

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152821) has the molecular formula C20H15ClF3N7O2S and a molecular weight of 509.90 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25152821
• Molecular Formula: C20H15ClF3N7O2S
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.06
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc2c(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncnc2[nH]1
• InChI: InChI=1S/C20H15ClF3N7O2S/c1-8-3-10-15(27-7-28-16(10)29-8)18(33)30-9(2)19-26-6-13(34-19)17(32)31-14-4-11(20(22,23)24)12(21)5-25-14/h3-7,9H,1-2H3,(H,30,33)(H,25,31,32)(H,27,28,29)
• InChIKey: PGRCBHIXQRAEHK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152821) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]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-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1cc2c(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncnc2[nH]1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is PGRCBHIXQRAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7O2S/c1-8-3-10-15(27-7-28-16(10)29-8)18(33)30-9(2)19-26-6-13(34-19)17(32)31-14-4-11(20(22,23)24)12(21)5-25-14/h3-7,9H,1-2H3,(H,30,33)(H,25,31,32)(H,27,28,29).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 509.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).