1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone

C27H31F3N4O3 — CID 159589003

About 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone

1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone (PubChem CID 159589003) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone
• PubChem CID: 159589003
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone
• SMILES: O=C(C[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1)c1cccn2nccc12
• InChI: InChI=1S/C27H31F3N4O3/c28-27(29,30)18-37-26-6-4-20-8-13-33(15-10-23(20)32-26)14-9-21-5-3-19(17-36-21)16-25(35)22-2-1-12-34-24(22)7-11-31-34/h1-2,4,6-7,11-12,19,21H,3,5,8-10,13-18H2/t19-,21-/m1/s1
• InChIKey: MJZMHTAJOODKOR-TZIWHRDSSA-N
• XLogP: 4.53
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone?

The IUPAC name of 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone (CID 159589003) is 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone.

What is the SMILES notation for 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone?

The canonical SMILES for 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone is O=C(C[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1)c1cccn2nccc12.

What is the InChIKey of 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone?

The InChIKey is MJZMHTAJOODKOR-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)18-37-26-6-4-20-8-13-33(15-10-23(20)32-26)14-9-21-5-3-19(17-36-21)16-25(35)22-2-1-12-34-24(22)7-11-31-34/h1-2,4,6-7,11-12,19,21H,3,5,8-10,13-18H2/t19-,21-/m1/s1.

What are the key properties of 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone?

1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone has a molecular weight of 516.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone is sourced from PubChem (CID 159589003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).