6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline — IUPAC name, SMILES, InChIKey & properties

Name: 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline

6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline (PubChem CID 91348078) has the molecular formula C88H56ClF8N25OS and a molecular weight of 1699.09 g/mol. Its IUPAC name is 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline.

Molecular Properties

Compound Name	6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline
PubChem CID	91348078
Molecular Formula	C88H56ClF8N25OS
Molecular Weight	1699.09 g/mol
Exact Mass	1697.44
IUPAC Name	6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline
SMILES	C#Cc1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)ccn1.CN1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)(F)c5ccc6c(c5)C=CC6)n4n3)s2)CC1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccnc(Cl)c3)nn12.N#Cc1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)ccn1
InChI	InChI=1S/C25H22F2N6OS.C22H12F2N6.C21H11F2N7.C20H11ClF2N6/c1-31-11-13-32(14-12-31)23(34)21-9-8-20(35-21)19-7-10-22-28-29-24(33(22)30-19)25(26,27)18-6-5-16-3-2-4-17(16)15-18;1-2-17-13-15(9-11-25-17)19-7-8-20-27-28-21(30(20)29-19)22(23,24)16-5-6-18-14(12-16)4-3-10-26-18;22-21(23,15-3-4-17-13(10-15)2-1-8-26-17)20-28-27-19-6-5-18(29-30(19)20)14-7-9-25-16(11-14)12-24;21-17-11-13(7-9-25-17)16-5-6-18-26-27-19(29(18)28-16)20(22,23)14-3-4-15-12(10-14)2-1-8-24-15/h2,4-10,15H,3,11-14H2,1H3;1,3-13H;1-11H;1-11H
InChIKey	QKYNUDDNQUJZMA-UHFFFAOYSA-N
XLogP	16.08
TPSA	297.00 Å²
H-Bond Donors
H-Bond Acceptors	26
Rotatable Bonds	13
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.09
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline?

The IUPAC name of 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline (CID 91348078) is 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline.

What is the SMILES notation for 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline?

The canonical SMILES for 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline is C#Cc1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)ccn1.CN1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)(F)c5ccc6c(c5)C=CC6)n4n3)s2)CC1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccnc(Cl)c3)nn12.N#Cc1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)ccn1.

What is the InChIKey of 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline?

The InChIKey is QKYNUDDNQUJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6OS.C22H12F2N6.C21H11F2N7.C20H11ClF2N6/c1-31-11-13-32(14-12-31)23(34)21-9-8-20(35-21)19-7-10-22-28-29-24(33(22)30-19)25(26,27)18-6-5-16-3-2-4-17(16)15-18;1-2-17-13-15(9-11-25-17)19-7-8-20-27-28-21(30(20)29-19)22(23,24)16-5-6-18-14(12-16)4-3-10-26-18;22-21(23,15-3-4-17-13(10-15)2-1-8-26-17)20-28-27-19-6-5-18(29-30(19)20)14-7-9-25-16(11-14)12-24;21-17-11-13(7-9-25-17)16-5-6-18-26-27-19(29(18)28-16)20(22,23)14-3-4-15-12(10-14)2-1-8-24-15/h2,4-10,15H,3,11-14H2,1H3;1,3-13H;1-11H;1-11H.

What are the key properties of 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline?

Where does this data come from?

All data for 6-[[6-(2-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline;[5-[3-[difluoro(1H-inden-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile;6-[[6-(2-ethynyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]quinoline is sourced from PubChem (CID 91348078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).