4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H22F3N7 — CID 162664096

About 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162664096) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 162664096
• Molecular Formula: C25H22F3N7
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4nc[nH]c4c3)ccc12
• InChI: InChI=1S/C25H22F3N7/c26-25(27,28)19-12-31-24(34-16-2-1-7-29-10-16)35-23(19)18-11-30-21-8-14(3-5-17(18)21)15-4-6-20-22(9-15)33-13-32-20/h3-6,8-9,11-13,16,29-30H,1-2,7,10H2,(H,32,33)(H,31,34,35)/t16-/m0/s1
• InChIKey: OOOSVTAESCWYNL-INIZCTEOSA-N
• XLogP: 5.35
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162664096) is 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4nc[nH]c4c3)ccc12.

What is the InChIKey of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is OOOSVTAESCWYNL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F3N7/c26-25(27,28)19-12-31-24(34-16-2-1-7-29-10-16)35-23(19)18-11-30-21-8-14(3-5-17(18)21)15-4-6-20-22(9-15)33-13-32-20/h3-6,8-9,11-13,16,29-30H,1-2,7,10H2,(H,32,33)(H,31,34,35)/t16-/m0/s1.

What are the key properties of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 477.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162664096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).