4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H30F3N7O — CID 167142628

About 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142628) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-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-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 167142628
• Molecular Formula: C25H30F3N7O
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.25
• IUPAC Name: 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-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(N3CCCC4(CCOC4)C3)ccc12
• InChI: InChI=1S/C25H30F3N7O/c26-25(27,28)19-13-31-23(32-16-3-1-8-29-11-16)34-21(19)18-12-30-22-17(18)4-5-20(33-22)35-9-2-6-24(14-35)7-10-36-15-24/h4-5,12-13,16,29H,1-3,6-11,14-15H2,(H,30,33)(H,31,32,34)/t16-,24?/m0/s1
• InChIKey: FKCZAWGWHQQGFY-FXIRQEPWSA-N
• XLogP: 4.21
• TPSA: 90.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-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-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142628) is 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-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-oxa-9-azaspiro[4.5]decan-9-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-oxa-9-azaspiro[4.5]decan-9-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(N3CCCC4(CCOC4)C3)ccc12.

What is the InChIKey of 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is FKCZAWGWHQQGFY-FXIRQEPWSA-N. The full InChI is InChI=1S/C25H30F3N7O/c26-25(27,28)19-13-31-23(32-16-3-1-8-29-11-16)34-21(19)18-12-30-22-17(18)4-5-20(33-22)35-9-2-6-24(14-35)7-10-36-15-24/h4-5,12-13,16,29H,1-3,6-11,14-15H2,(H,30,33)(H,31,32,34)/t16-,24?/m0/s1.

What are the key properties of 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 501.56 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-oxa-9-azaspiro[4.5]decan-9-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167142628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).