1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one

C33H40F3N7O3 — CID 121434882

IUPAC1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1CN(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)CC(C)O1
InChIInChI=1S/C33H40F3N7O3/c1-22-20-42(21-23(2)46-22)27-12-18-41(19-13-27)31(45)25-5-7-26(8-6-25)37-32-38-30-28(4-3-15-43(30)39-32)24-10-16-40(17-11-24)29(44)9-14-33(34,35)36/h3-8,10,15,22-23,27H,9,11-14,16-21H2,1-2H3,(H,37,39)
InChIKeyUYOFPZQMLBOVKX-UHFFFAOYSA-N
MW639.72 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 121434882) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID121434882
Molecular FormulaC33H40F3N7O3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC Name1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1CN(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)CC(C)O1
InChIInChI=1S/C33H40F3N7O3/c1-22-20-42(21-23(2)46-22)27-12-18-41(19-13-27)31(45)25-5-7-26(8-6-25)37-32-38-30-28(4-3-15-43(30)39-32)24-10-16-40(17-11-24)29(44)9-14-33(34,35)36/h3-8,10,15,22-23,27H,9,11-14,16-21H2,1-2H3,(H,37,39)
InChIKeyUYOFPZQMLBOVKX-UHFFFAOYSA-N
XLogP5.14
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one (CID 121434882) is 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one is CC1CN(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)CC(C)O1.
What is the InChIKey of 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is UYOFPZQMLBOVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-22-20-42(21-23(2)46-22)27-12-18-41(19-13-27)31(45)25-5-7-26(8-6-25)37-32-38-30-28(4-3-15-43(30)39-32)24-10-16-40(17-11-24)29(44)9-14-33(34,35)36/h3-8,10,15,22-23,27H,9,11-14,16-21H2,1-2H3,(H,37,39).
What are the key properties of 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 639.72 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 121434882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).