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

C27H28ClF3N8O3S — CID 25153033

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25153033) has the molecular formula C27H28ClF3N8O3S and a molecular weight of 637.09 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)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-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25153033
• Molecular Formula: C27H28ClF3N8O3S
• Molecular Weight: 637.09 g/mol
• Exact Mass: 636.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ncnc2c1cc(CCCN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C27H28ClF3N8O3S/c1-15(26-33-13-20(43-26)24(40)37-21-11-18(27(29,30)31)19(28)12-32-21)36-25(41)22-17-10-16(38(2)23(17)35-14-34-22)4-3-5-39-6-8-42-9-7-39/h10-15H,3-9H2,1-2H3,(H,36,41)(H,32,37,40)/t15-/m1/s1
• InChIKey: PUVVUSQGXCJAIN-OAHLLOKOSA-N
• XLogP: 4.50
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)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-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25153033) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)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-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)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-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1cc(CCCN1CCOCC1)n2C)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-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is PUVVUSQGXCJAIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28ClF3N8O3S/c1-15(26-33-13-20(43-26)24(40)37-21-11-18(27(29,30)31)19(28)12-32-21)36-25(41)22-17-10-16(38(2)23(17)35-14-34-22)4-3-5-39-6-8-42-9-7-39/h10-15H,3-9H2,1-2H3,(H,36,41)(H,32,37,40)/t15-/m1/s1.

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 637.09 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25153033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).