3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile

C28H27N9 — CID 58577987

IUPAC3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C28H27N9/c1-19-5-4-6-24(33-19)28-27(22-7-8-26-31-18-32-37(26)17-22)34-25(35-28)15-30-23-12-20(14-29)11-21(13-23)16-36-9-2-3-10-36/h4-8,11-13,17-18,30H,2-3,9-10,15-16H2,1H3,(H,34,35)
InChIKeyRNFKCZDHBABOPQ-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.57
Rot. Bonds7

About 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile

3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile (PubChem CID 58577987) has the molecular formula C28H27N9 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile
PubChem CID58577987
Molecular FormulaC28H27N9
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C28H27N9/c1-19-5-4-6-24(33-19)28-27(22-7-8-26-31-18-32-37(26)17-22)34-25(35-28)15-30-23-12-20(14-29)11-21(13-23)16-36-9-2-3-10-36/h4-8,11-13,17-18,30H,2-3,9-10,15-16H2,1H3,(H,34,35)
InChIKeyRNFKCZDHBABOPQ-UHFFFAOYSA-N
XLogP4.57
TPSA110.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile (CID 58577987) is 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile is Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCCC4)c3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile?
The InChIKey is RNFKCZDHBABOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9/c1-19-5-4-6-24(33-19)28-27(22-7-8-26-31-18-32-37(26)17-22)34-25(35-28)15-30-23-12-20(14-29)11-21(13-23)16-36-9-2-3-10-36/h4-8,11-13,17-18,30H,2-3,9-10,15-16H2,1H3,(H,34,35).
What are the key properties of 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile?
3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile has a molecular weight of 489.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 58577987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).