(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C18H17ClF4N6OS — CID 24884619

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 24884619) has the molecular formula C18H17ClF4N6OS and a molecular weight of 476.89 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 24884619
• Molecular Formula: C18H17ClF4N6OS
• Molecular Weight: 476.89 g/mol
• Exact Mass: 476.08
• IUPAC Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C18H17ClF4N6OS/c1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14/h4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1
• InChIKey: VXZLUJQPFFEXDA-CYBMUJFWSA-N
• XLogP: 4.02
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 24884619) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.

What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is VXZLUJQPFFEXDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClF4N6OS/c1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14/h4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1.

What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 476.89 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 24884619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).