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

C26H31F3N6O3 — CID 160548676

About 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 160548676) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 160548676
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: COC1CCN(Cc2cnc3c(C(=O)Cc4cnccc4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)c(N)oc3c2)C1
• InChI: InChI=1S/C26H31F3N6O3/c1-37-19-3-5-34(14-19)11-15-6-22-24(33-9-15)23(25(31)38-22)21(36)7-16-10-32-4-2-20(16)35-12-17(26(27,28)29)8-18(30)13-35/h2,4,6,9-10,17-19H,3,5,7-8,11-14,30-31H2,1H3/t17-,18+,19?/m1/s1
• InChIKey: QXTQULGFTDVBOE-YTYFACEESA-N
• XLogP: 3.17
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone (CID 160548676) is 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone is COC1CCN(Cc2cnc3c(C(=O)Cc4cnccc4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)c(N)oc3c2)C1.

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

The InChIKey is QXTQULGFTDVBOE-YTYFACEESA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-37-19-3-5-34(14-19)11-15-6-22-24(33-9-15)23(25(31)38-22)21(36)7-16-10-32-4-2-20(16)35-12-17(26(27,28)29)8-18(30)13-35/h2,4,6,9-10,17-19H,3,5,7-8,11-14,30-31H2,1H3/t17-,18+,19?/m1/s1.

What are the key properties of 1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]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-methoxypyrrolidin-1-yl)methyl]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 532.57 g/mol, XLogP of 3.17, 7 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-methoxypyrrolidin-1-yl)methyl]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 160548676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).