1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile

C23H25F3N8 — CID 167141952

About 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile

1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile (PubChem CID 167141952) has the molecular formula C23H25F3N8 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile
• PubChem CID: 167141952
• Molecular Formula: C23H25F3N8
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile
• SMILES: N#CC1CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)CC1
• InChI: InChI=1S/C23H25F3N8/c24-23(25,26)18-13-30-22(31-15-2-1-7-28-11-15)33-20(18)17-12-29-21-16(17)3-4-19(32-21)34-8-5-14(10-27)6-9-34/h3-4,12-15,28H,1-2,5-9,11H2,(H,29,32)(H,30,31,33)/t15-/m0/s1
• InChIKey: ODRYUTJJHBSSMS-HNNXBMFYSA-N
• XLogP: 3.94
• TPSA: 105.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile?

The IUPAC name of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile (CID 167141952) is 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile is N#CC1CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)CC1.

What is the InChIKey of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile?

The InChIKey is ODRYUTJJHBSSMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N8/c24-23(25,26)18-13-30-22(31-15-2-1-7-28-11-15)33-20(18)17-12-29-21-16(17)3-4-19(32-21)34-8-5-14(10-27)6-9-34/h3-4,12-15,28H,1-2,5-9,11H2,(H,29,32)(H,30,31,33)/t15-/m0/s1.

What are the key properties of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile?

1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile has a molecular weight of 470.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 167141952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).