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

C33H34F3N7O2 — CID 121434976

IUPAC4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCc1cccc(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)n1
InChIInChI=1S/C33H34F3N7O2/c1-22-4-2-6-28(37-22)24-14-20-42(21-15-24)31(45)25-7-9-26(10-8-25)38-32-39-30-27(5-3-17-43(30)40-32)23-12-18-41(19-13-23)29(44)11-16-33(34,35)36/h2-10,12,17,24H,11,13-16,18-21H2,1H3,(H,38,40)
InChIKeyLDVBUJQZGVKKQT-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.15
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 121434976) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID121434976
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCc1cccc(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)n1
InChIInChI=1S/C33H34F3N7O2/c1-22-4-2-6-28(37-22)24-14-20-42(21-15-24)31(45)25-7-9-26(10-8-25)38-32-39-30-27(5-3-17-43(30)40-32)23-12-18-41(19-13-23)29(44)11-16-33(34,35)36/h2-10,12,17,24H,11,13-16,18-21H2,1H3,(H,38,40)
InChIKeyLDVBUJQZGVKKQT-UHFFFAOYSA-N
XLogP6.15
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 121434976) is 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is Cc1cccc(C2CCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)CC2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is LDVBUJQZGVKKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-22-4-2-6-28(37-22)24-14-20-42(21-15-24)31(45)25-7-9-26(10-8-25)38-32-39-30-27(5-3-17-43(30)40-32)23-12-18-41(19-13-23)29(44)11-16-33(34,35)36/h2-10,12,17,24H,11,13-16,18-21H2,1H3,(H,38,40).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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 617.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-[4-(6-methyl-2-pyridinyl)piperidine-1-carbonyl]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 121434976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).