6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile

C27H28F2N8O — CID 58395180

IUPAC6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(CN2CCC(n3c(CC(=O)N4CCC(F)(F)CC4)nc4cnc5[nH]ccc5c43)CC2)n1
InChIInChI=1S/C27H28F2N8O/c28-27(29)7-12-36(13-8-27)24(38)14-23-34-22-16-32-26-21(4-9-31-26)25(22)37(23)20-5-10-35(11-6-20)17-19-3-1-2-18(15-30)33-19/h1-4,9,16,20H,5-8,10-14,17H2,(H,31,32)
InChIKeyNYTTZONZPUSDOS-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.82
Rot. Bonds5

About 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile

6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 58395180) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID58395180
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(CN2CCC(n3c(CC(=O)N4CCC(F)(F)CC4)nc4cnc5[nH]ccc5c43)CC2)n1
InChIInChI=1S/C27H28F2N8O/c28-27(29)7-12-36(13-8-27)24(38)14-23-34-22-16-32-26-21(4-9-31-26)25(22)37(23)20-5-10-35(11-6-20)17-19-3-1-2-18(15-30)33-19/h1-4,9,16,20H,5-8,10-14,17H2,(H,31,32)
InChIKeyNYTTZONZPUSDOS-UHFFFAOYSA-N
XLogP3.82
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile (CID 58395180) is 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile is N#Cc1cccc(CN2CCC(n3c(CC(=O)N4CCC(F)(F)CC4)nc4cnc5[nH]ccc5c43)CC2)n1.
What is the InChIKey of 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is NYTTZONZPUSDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c28-27(29)7-12-36(13-8-27)24(38)14-23-34-22-16-32-26-21(4-9-31-26)25(22)37(23)20-5-10-35(11-6-20)17-19-3-1-2-18(15-30)33-19/h1-4,9,16,20H,5-8,10-14,17H2,(H,31,32).
What are the key properties of 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 518.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 58395180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).