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

C31H31F3N8O2 — CID 121434977

IUPAC4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCN(c6cccnc6)CC5)cc4)nc23)CC1
InChIInChI=1S/C31H31F3N8O2/c32-31(33,34)12-9-27(43)40-15-10-22(11-16-40)26-4-2-14-42-28(26)37-30(38-42)36-24-7-5-23(6-8-24)29(44)41-19-17-39(18-20-41)25-3-1-13-35-21-25/h1-8,10,13-14,21H,9,11-12,15-20H2,(H,36,38)
InChIKeyBAPVVISHQBYXRY-UHFFFAOYSA-N
MW604.64 g/mol
LogP4.79
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-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 121434977) has the molecular formula C31H31F3N8O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID121434977
Molecular FormulaC31H31F3N8O2
Molecular Weight604.64 g/mol
Exact Mass604.25
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCN(c6cccnc6)CC5)cc4)nc23)CC1
InChIInChI=1S/C31H31F3N8O2/c32-31(33,34)12-9-27(43)40-15-10-22(11-16-40)26-4-2-14-42-28(26)37-30(38-42)36-24-7-5-23(6-8-24)29(44)41-19-17-39(18-20-41)25-3-1-13-35-21-25/h1-8,10,13-14,21H,9,11-12,15-20H2,(H,36,38)
InChIKeyBAPVVISHQBYXRY-UHFFFAOYSA-N
XLogP4.79
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 121434977) is 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-1-carbonyl)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)N5CCN(c6cccnc6)CC5)cc4)nc23)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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 BAPVVISHQBYXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O2/c32-31(33,34)12-9-27(43)40-15-10-22(11-16-40)26-4-2-14-42-28(26)37-30(38-42)36-24-7-5-23(6-8-24)29(44)41-19-17-39(18-20-41)25-3-1-13-35-21-25/h1-8,10,13-14,21H,9,11-12,15-20H2,(H,36,38).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-(4-pyridin-3-ylpiperazine-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-pyridin-3-ylpiperazine-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 604.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 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-(4-pyridin-3-ylpiperazine-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 121434977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).