2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C28H28F3N9 — CID 59414445

About 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414445) has the molecular formula C28H28F3N9 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 59414445
• Molecular Formula: C28H28F3N9
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]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)c1ccc(N2CC[C@H](N3CCCC3)C2)nc1
• InChI: InChI=1S/C28H28F3N9/c1-17(18-4-5-24(33-12-18)40-9-6-21(16-40)39-7-2-3-8-39)37-27-36-13-19(11-32)25(38-27)23-15-35-26-22(23)10-20(14-34-26)28(29,30)31/h4-5,10,12-15,17,21H,2-3,6-9,16H2,1H3,(H,34,35)(H,36,37,38)/t17-,21+/m1/s1
• InChIKey: BCDPGQFBFKEXLZ-UTKZUKDTSA-N
• XLogP: 5.15
• TPSA: 109.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414445) is 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]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)c1ccc(N2CC[C@H](N3CCCC3)C2)nc1.

What is the InChIKey of 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is BCDPGQFBFKEXLZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H28F3N9/c1-17(18-4-5-24(33-12-18)40-9-6-21(16-40)39-7-2-3-8-39)37-27-36-13-19(11-32)25(38-27)23-15-35-26-22(23)10-20(14-34-26)28(29,30)31/h4-5,10,12-15,17,21H,2-3,6-9,16H2,1H3,(H,34,35)(H,36,37,38)/t17-,21+/m1/s1.

What are the key properties of 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 547.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).