6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H20F2N6 — CID 166308636

IUPAC6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(C3CCN(Cc4ccncc4C(F)F)CC3)nn12
InChIInChI=1S/C18H20F2N6/c1-12-22-23-17-3-2-16(24-26(12)17)13-5-8-25(9-6-13)11-14-4-7-21-10-15(14)18(19)20/h2-4,7,10,13,18H,5-6,8-9,11H2,1H3
InChIKeyHNOHBCBFINJFEC-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.14
Rot. Bonds4

About 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 166308636) has the molecular formula C18H20F2N6 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID166308636
Molecular FormulaC18H20F2N6
Molecular Weight358.40 g/mol
Exact Mass358.17
IUPAC Name6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(C3CCN(Cc4ccncc4C(F)F)CC3)nn12
InChIInChI=1S/C18H20F2N6/c1-12-22-23-17-3-2-16(24-26(12)17)13-5-8-25(9-6-13)11-14-4-7-21-10-15(14)18(19)20/h2-4,7,10,13,18H,5-6,8-9,11H2,1H3
InChIKeyHNOHBCBFINJFEC-UHFFFAOYSA-N
XLogP3.14
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 166308636) is 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(C3CCN(Cc4ccncc4C(F)F)CC3)nn12.
What is the InChIKey of 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HNOHBCBFINJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6/c1-12-22-23-17-3-2-16(24-26(12)17)13-5-8-25(9-6-13)11-14-4-7-21-10-15(14)18(19)20/h2-4,7,10,13,18H,5-6,8-9,11H2,1H3.
What are the key properties of 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 358.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 166308636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).