N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C22H23ClF3N7O2S2 — CID 88579111

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 88579111) has the molecular formula C22H23ClF3N7O2S2 and a molecular weight of 574.05 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 88579111
• Molecular Formula: C22H23ClF3N7O2S2
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.10
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1cnc(NCCN2CCCC2)s1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H23ClF3N7O2S2/c1-12(31-18(34)16-11-30-21(37-16)27-4-7-33-5-2-3-6-33)20-29-10-15(36-20)19(35)32-17-8-13(22(24,25)26)14(23)9-28-17/h8-12H,2-7H2,1H3,(H,27,30)(H,31,34)(H,28,32,35)/t12-/m1/s1
• InChIKey: PXJLLSVPWGCDMY-GFCCVEGCSA-N
• XLogP: 4.92
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 88579111) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cnc(NCCN2CCCC2)s1)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-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is PXJLLSVPWGCDMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2S2/c1-12(31-18(34)16-11-30-21(37-16)27-4-7-33-5-2-3-6-33)20-29-10-15(36-20)19(35)32-17-8-13(22(24,25)26)14(23)9-28-17/h8-12H,2-7H2,1H3,(H,27,30)(H,31,34)(H,28,32,35)/t12-/m1/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 574.05 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-5-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 88579111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).