N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C20H18ClF3N8O3S — CID 129211883

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129211883) has the molecular formula C20H18ClF3N8O3S and a molecular weight of 542.93 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129211883
• Molecular Formula: C20H18ClF3N8O3S
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CNc1cc(C(=O)N[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
• InChI: InChI=1S/C20H18ClF3N8O3S/c1-9(31-17(34)12-4-14(30-8-29-12)27-7-16(33)25-2)19-28-6-13(36-19)18(35)32-15-3-10(20(22,23)24)11(21)5-26-15/h3-6,8-9H,7H2,1-2H3,(H,25,33)(H,31,34)(H,26,32,35)(H,27,29,30)/t9-/m1/s1
• InChIKey: ZVRZKTSRPCBBHS-SECBINFHSA-N
• XLogP: 2.90
• TPSA: 150.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129211883) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CNC(=O)CNc1cc(C(=O)N[C@H](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-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZVRZKTSRPCBBHS-SECBINFHSA-N. The full InChI is InChI=1S/C20H18ClF3N8O3S/c1-9(31-17(34)12-4-14(30-8-29-12)27-7-16(33)25-2)19-28-6-13(36-19)18(35)32-15-3-10(20(22,23)24)11(21)5-26-15/h3-6,8-9H,7H2,1-2H3,(H,25,33)(H,31,34)(H,26,32,35)(H,27,29,30)/t9-/m1/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 542.93 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 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-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129211883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).