4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C29H30F3N7O2 — CID 139362699

About 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 139362699) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• PubChem CID: 139362699
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• SMILES: O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(O)NCCc5ccccn5)cc4)nc23)CC1
• InChI: InChI=1S/C29H30F3N7O2/c30-29(31,32)14-10-25(40)38-18-12-20(13-19-38)24-5-3-17-39-26(24)36-28(37-39)35-23-8-6-21(7-9-23)27(41)34-16-11-22-4-1-2-15-33-22/h1-9,12,15,17,27,34,41H,10-11,13-14,16,18-19H2,(H,35,37)
• InChIKey: GOHMEJAWGRKSSM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 107.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 139362699) is 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(O)NCCc5ccccn5)cc4)nc23)CC1.

What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The InChIKey is GOHMEJAWGRKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c30-29(31,32)14-10-25(40)38-18-12-20(13-19-38)24-5-3-17-39-26(24)36-28(37-39)35-23-8-6-21(7-9-23)27(41)34-16-11-22-4-1-2-15-33-22/h1-9,12,15,17,27,34,41H,10-11,13-14,16,18-19H2,(H,35,37).

What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 565.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[4-[2-[4-[hydroxy-(2-pyridin-2-ylethylamino)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 139362699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).