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

C23H25F3N8O2 — CID 90146484

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

2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90146484) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)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-(2-amino-3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 90146484
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)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(N)CO)CC1
• InChI: InChI=1S/C23H25F3N8O2/c1-12(13-2-4-34(5-3-13)21(36)18(28)11-35)32-22-31-8-14(7-27)19(33-22)17-10-30-20-16(17)6-15(9-29-20)23(24,25)26/h6,8-10,12-13,18,35H,2-5,11,28H2,1H3,(H,29,30)(H,31,32,33)/t12-,18?/m1/s1
• InChIKey: UPSVPDWKHZNBGA-GKOGFXNCSA-N
• XLogP: 2.27
• TPSA: 156.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)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-(2-amino-3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90146484) is 2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)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-(2-amino-3-hydroxypropanoyl)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-(2-amino-3-hydroxypropanoyl)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(N)CO)CC1.

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

The InChIKey is UPSVPDWKHZNBGA-GKOGFXNCSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-12(13-2-4-34(5-3-13)21(36)18(28)11-35)32-22-31-8-14(7-27)19(33-22)17-10-30-20-16(17)6-15(9-29-20)23(24,25)26/h6,8-10,12-13,18,35H,2-5,11,28H2,1H3,(H,29,30)(H,31,32,33)/t12-,18?/m1/s1.

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

2-[[(1R)-1-[1-(2-amino-3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 502.50 g/mol, XLogP of 2.27, 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-(2-amino-3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90146484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).