N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C20H15ClF3N7O2S — CID 25151251

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25151251) 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-[(1S)-1-[(7-methylpyrrolo[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-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25151251
• Molecular Formula: C20H15ClF3N7O2S
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.06
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ncnc2c1ccn2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C20H15ClF3N7O2S/c1-9(29-18(33)15-10-3-4-31(2)16(10)28-8-27-15)19-26-7-13(34-19)17(32)30-14-5-11(20(22,23)24)12(21)6-25-14/h3-9H,1-2H3,(H,29,33)(H,25,30,32)/t9-/m0/s1
• InChIKey: FMLVFVZEFANWOT-VIFPVBQESA-N
• XLogP: 4.24
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[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-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25151251) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[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-[(1S)-1-[(7-methylpyrrolo[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-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1ncnc2c1ccn2C)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-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is FMLVFVZEFANWOT-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15ClF3N7O2S/c1-9(29-18(33)15-10-3-4-31(2)16(10)28-8-27-15)19-26-7-13(34-19)17(32)30-14-5-11(20(22,23)24)12(21)6-25-14/h3-9H,1-2H3,(H,29,33)(H,25,30,32)/t9-/m0/s1.

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 509.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 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-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25151251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).