8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H21F2N7 — CID 58397987

IUPAC8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(-c2ccc(F)c(F)c2)c2nc(NC3CCN(c4ccncn4)CC3)nn2c1
InChIInChI=1S/C22H21F2N7/c1-14-10-17(15-2-3-18(23)19(24)11-15)21-28-22(29-31(21)12-14)27-16-5-8-30(9-6-16)20-4-7-25-13-26-20/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,27,29)
InChIKeyXSMRETHZZCYUQY-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.85
Rot. Bonds4

About 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397987) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58397987
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(-c2ccc(F)c(F)c2)c2nc(NC3CCN(c4ccncn4)CC3)nn2c1
InChIInChI=1S/C22H21F2N7/c1-14-10-17(15-2-3-18(23)19(24)11-15)21-28-22(29-31(21)12-14)27-16-5-8-30(9-6-16)20-4-7-25-13-26-20/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,27,29)
InChIKeyXSMRETHZZCYUQY-UHFFFAOYSA-N
XLogP3.85
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397987) is 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(-c2ccc(F)c(F)c2)c2nc(NC3CCN(c4ccncn4)CC3)nn2c1.
What is the InChIKey of 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is XSMRETHZZCYUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c1-14-10-17(15-2-3-18(23)19(24)11-15)21-28-22(29-31(21)12-14)27-16-5-8-30(9-6-16)20-4-7-25-13-26-20/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,27,29).
What are the key properties of 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 421.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorophenyl)-6-methyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).