4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C21H21F3N6O — CID 167141993

About 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167141993) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 167141993
• Molecular Formula: C21H21F3N6O
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.17
• IUPAC Name: 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3=COCC3)ccc12
• InChI: InChI=1S/C21H21F3N6O/c22-21(23,24)16-10-27-20(28-13-2-1-6-25-8-13)30-18(16)15-9-26-19-14(15)3-4-17(29-19)12-5-7-31-11-12/h3-4,9-11,13,25H,1-2,5-8H2,(H,26,29)(H,27,28,30)/t13-/m0/s1
• InChIKey: MCKRMTCHSIFOOG-ZDUSSCGKSA-N
• XLogP: 3.96
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167141993) is 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3=COCC3)ccc12.

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

The InChIKey is MCKRMTCHSIFOOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)16-10-27-20(28-13-2-1-6-25-8-13)30-18(16)15-9-26-19-14(15)3-4-17(29-19)12-5-7-31-11-12/h3-4,9-11,13,25H,1-2,5-8H2,(H,26,29)(H,27,28,30)/t13-/m0/s1.

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

4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 430.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167141993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).