[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H20F4N6O — CID 155441469

IUPAC[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C(=O)N2C3CC[C@H]2CCC3c2cc(C(F)F)nc3ncnn23)cc(C(F)F)n1
InChIInChI=1S/C21H20F4N6O/c1-10-6-11(7-14(28-10)18(22)23)20(32)30-12-2-4-13(16(30)5-3-12)17-8-15(19(24)25)29-21-26-9-27-31(17)21/h6-9,12-13,16,18-19H,2-5H2,1H3/t12-,13?,16?/m1/s1
InChIKeyIQNBPCIKWZMUNP-VEAWUBTESA-N
MW448.42 g/mol
LogP4.25
Rot. Bonds4

About [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155441469) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155441469
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C(=O)N2C3CC[C@H]2CCC3c2cc(C(F)F)nc3ncnn23)cc(C(F)F)n1
InChIInChI=1S/C21H20F4N6O/c1-10-6-11(7-14(28-10)18(22)23)20(32)30-12-2-4-13(16(30)5-3-12)17-8-15(19(24)25)29-21-26-9-27-31(17)21/h6-9,12-13,16,18-19H,2-5H2,1H3/t12-,13?,16?/m1/s1
InChIKeyIQNBPCIKWZMUNP-VEAWUBTESA-N
XLogP4.25
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 155441469) is [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(C(=O)N2C3CC[C@H]2CCC3c2cc(C(F)F)nc3ncnn23)cc(C(F)F)n1.
What is the InChIKey of [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is IQNBPCIKWZMUNP-VEAWUBTESA-N. The full InChI is InChI=1S/C21H20F4N6O/c1-10-6-11(7-14(28-10)18(22)23)20(32)30-12-2-4-13(16(30)5-3-12)17-8-15(19(24)25)29-21-26-9-27-31(17)21/h6-9,12-13,16,18-19H,2-5H2,1H3/t12-,13?,16?/m1/s1.
What are the key properties of [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 448.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(5R)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).