3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

C22H17F2N7 — CID 54766167

IUPAC3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2[nH]c(CNc3ccc(F)c(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H17F2N7/c1-13-3-2-4-18(28-13)22-21(14-5-8-20-26-12-27-31(20)11-14)29-19(30-22)10-25-15-6-7-16(23)17(24)9-15/h2-9,11-12,25H,10H2,1H3,(H,29,30)
InChIKeyKKKXDORGDHNDFG-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.38
Rot. Bonds5

About 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (PubChem CID 54766167) has the molecular formula C22H17F2N7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
PubChem CID54766167
Molecular FormulaC22H17F2N7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2[nH]c(CNc3ccc(F)c(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H17F2N7/c1-13-3-2-4-18(28-13)22-21(14-5-8-20-26-12-27-31(20)11-14)29-19(30-22)10-25-15-6-7-16(23)17(24)9-15/h2-9,11-12,25H,10H2,1H3,(H,29,30)
InChIKeyKKKXDORGDHNDFG-UHFFFAOYSA-N
XLogP4.38
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (CID 54766167) is 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is Cc1cccc(-c2[nH]c(CNc3ccc(F)c(F)c3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The InChIKey is KKKXDORGDHNDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7/c1-13-3-2-4-18(28-13)22-21(14-5-8-20-26-12-27-31(20)11-14)29-19(30-22)10-25-15-6-7-16(23)17(24)9-15/h2-9,11-12,25H,10H2,1H3,(H,29,30).
What are the key properties of 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 417.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 54766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).