2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C24H27F3N8O2 — CID 59414366

About 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414366) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 59414366
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@@H](N)[C@@H](C)O)CC1
• InChI: InChI=1S/C24H27F3N8O2/c1-12(14-3-5-35(6-4-14)22(37)19(29)13(2)36)33-23-32-9-15(8-28)20(34-23)18-11-31-21-17(18)7-16(10-30-21)24(25,26)27/h7,9-14,19,36H,3-6,29H2,1-2H3,(H,30,31)(H,32,33,34)/t12-,13-,19+/m1/s1
• InChIKey: GJNNHBIKKSVMDV-VPZZIHKRSA-N
• XLogP: 2.66
• TPSA: 156.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414366) is 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@@H](N)[C@@H](C)O)CC1.

What is the InChIKey of 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GJNNHBIKKSVMDV-VPZZIHKRSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-12(14-3-5-35(6-4-14)22(37)19(29)13(2)36)33-23-32-9-15(8-28)20(34-23)18-11-31-21-17(18)7-16(10-30-21)24(25,26)27/h7,9-14,19,36H,3-6,29H2,1-2H3,(H,30,31)(H,32,33,34)/t12-,13-,19+/m1/s1.

What are the key properties of 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 516.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).