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

C25H29F3N6O3 — CID 89495555

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

(2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89495555) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 89495555
• Molecular Formula: C25H29F3N6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(C(=O)N4CCC(O)CC4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H29F3N6O3/c1-14(2)21(23(36)32-13-25(26,27)28)33-17-7-15(9-29-11-17)20-12-31-22-19(20)8-16(10-30-22)24(37)34-5-3-18(35)4-6-34/h7-12,14,18,21,33,35H,3-6,13H2,1-2H3,(H,30,31)(H,32,36)/t21-/m1/s1
• InChIKey: CLBFDPWGQFSICB-OAQYLSRUSA-N
• XLogP: 3.34
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 89495555) is (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

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

The canonical SMILES for (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(C(=O)N4CCC(O)CC4)cc23)c1)C(=O)NCC(F)(F)F.

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

The InChIKey is CLBFDPWGQFSICB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-14(2)21(23(36)32-13-25(26,27)28)33-17-7-15(9-29-11-17)20-12-31-22-19(20)8-16(10-30-22)24(37)34-5-3-18(35)4-6-34/h7-12,14,18,21,33,35H,3-6,13H2,1-2H3,(H,30,31)(H,32,36)/t21-/m1/s1.

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

(2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 518.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[5-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89495555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).