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

C17H17ClF3N7O — CID 59422180

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

(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59422180) has the molecular formula C17H17ClF3N7O and a molecular weight of 427.82 g/mol. Its IUPAC name is (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 59422180
• Molecular Formula: C17H17ClF3N7O
• Molecular Weight: 427.82 g/mol
• Exact Mass: 427.11
• IUPAC Name: (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC[C@@](C)(Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H17ClF3N7O/c1-3-16(2,14(29)24-7-17(19,20)21)28-15-26-8-25-13(27-15)11-6-23-12-10(11)4-9(18)5-22-12/h4-6,8H,3,7H2,1-2H3,(H,22,23)(H,24,29)(H,25,26,27,28)/t16-/m1/s1
• InChIKey: LZWHHPSUQNVUBE-MRXNPFEDSA-N
• XLogP: 3.33
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.82
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59422180) is (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

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

The canonical SMILES for (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC[C@@](C)(Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.

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

The InChIKey is LZWHHPSUQNVUBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClF3N7O/c1-3-16(2,14(29)24-7-17(19,20)21)28-15-26-8-25-13(27-15)11-6-23-12-10(11)4-9(18)5-22-12/h4-6,8H,3,7H2,1-2H3,(H,22,23)(H,24,29)(H,25,26,27,28)/t16-/m1/s1.

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

(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 427.82 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59422180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).