1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone

C27H33F3N6O3 — CID 158436872

About 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone

1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158436872) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158436872
• Molecular Formula: C27H33F3N6O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Nc1oc2cc(CCCN3CCOCC3)cnc2c1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1
• InChI: InChI=1S/C27H33F3N6O3/c28-27(29,30)19-12-20(31)16-36(15-19)21-3-4-33-14-18(21)11-22(37)24-25-23(39-26(24)32)10-17(13-34-25)2-1-5-35-6-8-38-9-7-35/h3-4,10,13-14,19-20H,1-2,5-9,11-12,15-16,31-32H2/t19-,20+/m1/s1
• InChIKey: HCIJRLHMFIJHBA-UXHICEINSA-N
• XLogP: 3.21
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone (CID 158436872) is 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone is Nc1oc2cc(CCCN3CCOCC3)cnc2c1C(=O)Cc1cnccc1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.

What is the InChIKey of 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is HCIJRLHMFIJHBA-UXHICEINSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c28-27(29,30)19-12-20(31)16-36(15-19)21-3-4-33-14-18(21)11-22(37)24-25-23(39-26(24)32)10-17(13-34-25)2-1-5-35-6-8-38-9-7-35/h3-4,10,13-14,19-20H,1-2,5-9,11-12,15-16,31-32H2/t19-,20+/m1/s1.

What are the key properties of 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone?

1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 546.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158436872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).