3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile

C31H30F2N6 — CID 135376537

IUPAC3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5c(F)cc(C#N)cc5F)CC4)cc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C31H30F2N6/c1-18(2)29-24-13-22(4-5-28(24)37-30(29)23-10-19(3)31-35-17-36-39(31)15-23)21-6-8-38(9-7-21)16-25-26(32)11-20(14-34)12-27(25)33/h4-5,10-13,15,17-18,21,37H,6-9,16H2,1-3H3
InChIKeyFNWZFRSRWSQCLN-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.84
Rot. Bonds5

About 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile

3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 135376537) has the molecular formula C31H30F2N6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID135376537
Molecular FormulaC31H30F2N6
Molecular Weight524.62 g/mol
Exact Mass524.25
IUPAC Name3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5c(F)cc(C#N)cc5F)CC4)cc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C31H30F2N6/c1-18(2)29-24-13-22(4-5-28(24)37-30(29)23-10-19(3)31-35-17-36-39(31)15-23)21-6-8-38(9-7-21)16-25-26(32)11-20(14-34)12-27(25)33/h4-5,10-13,15,17-18,21,37H,6-9,16H2,1-3H3
InChIKeyFNWZFRSRWSQCLN-UHFFFAOYSA-N
XLogP6.84
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile (CID 135376537) is 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile is Cc1cc(-c2[nH]c3ccc(C4CCN(Cc5c(F)cc(C#N)cc5F)CC4)cc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is FNWZFRSRWSQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6/c1-18(2)29-24-13-22(4-5-28(24)37-30(29)23-10-19(3)31-35-17-36-39(31)15-23)21-6-8-38(9-7-21)16-25-26(32)11-20(14-34)12-27(25)33/h4-5,10-13,15,17-18,21,37H,6-9,16H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile?
3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 524.62 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135376537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).