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

C24H28F3N7O2 — CID 170316651

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

N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 170316651) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

• Compound Name: N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine
• PubChem CID: 170316651
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine
• SMILES: FC(F)(F)c1cnc(NC2COC3(CCCNC3)C2)nc1-c1c[nH]c2nc(C3CNCCO3)ccc12
• InChI: InChI=1S/C24H28F3N7O2/c25-24(26,27)17-10-31-22(32-14-8-23(36-12-14)4-1-5-29-13-23)34-20(17)16-9-30-21-15(16)2-3-18(33-21)19-11-28-6-7-35-19/h2-3,9-10,14,19,28-29H,1,4-8,11-13H2,(H,30,33)(H,31,32,34)
• InChIKey: AWHPJFNLBRJRQA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 109.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 170316651) is N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

What is the SMILES notation for N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine?

The canonical SMILES for N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine is FC(F)(F)c1cnc(NC2COC3(CCCNC3)C2)nc1-c1c[nH]c2nc(C3CNCCO3)ccc12.

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

The InChIKey is AWHPJFNLBRJRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c25-24(26,27)17-10-31-22(32-14-8-23(36-12-14)4-1-5-29-13-23)34-20(17)16-9-30-21-15(16)2-3-18(33-21)19-11-28-6-7-35-19/h2-3,9-10,14,19,28-29H,1,4-8,11-13H2,(H,30,33)(H,31,32,34).

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

N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 503.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-morpholin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 170316651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).