N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide

C27H27F4N5O — CID 142778623

IUPACN-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESCN(Cc1cc(F)cc(F)n1)C(=O)C1(N2CCN(Cc3cc(F)cc(F)n3)CC2)Cc2ccccc2C1
InChIInChI=1S/C27H27F4N5O/c1-34(16-22-10-20(28)12-24(30)32-22)26(37)27(14-18-4-2-3-5-19(18)15-27)36-8-6-35(7-9-36)17-23-11-21(29)13-25(31)33-23/h2-5,10-13H,6-9,14-17H2,1H3
InChIKeyGXDURFMBPIBJLU-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.35
Rot. Bonds6

About N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide

N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide (PubChem CID 142778623) has the molecular formula C27H27F4N5O and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound NameN-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
PubChem CID142778623
Molecular FormulaC27H27F4N5O
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC NameN-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESCN(Cc1cc(F)cc(F)n1)C(=O)C1(N2CCN(Cc3cc(F)cc(F)n3)CC2)Cc2ccccc2C1
InChIInChI=1S/C27H27F4N5O/c1-34(16-22-10-20(28)12-24(30)32-22)26(37)27(14-18-4-2-3-5-19(18)15-27)36-8-6-35(7-9-36)17-23-11-21(29)13-25(31)33-23/h2-5,10-13H,6-9,14-17H2,1H3
InChIKeyGXDURFMBPIBJLU-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide (CID 142778623) is N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide is CN(Cc1cc(F)cc(F)n1)C(=O)C1(N2CCN(Cc3cc(F)cc(F)n3)CC2)Cc2ccccc2C1.
What is the InChIKey of N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
The InChIKey is GXDURFMBPIBJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O/c1-34(16-22-10-20(28)12-24(30)32-22)26(37)27(14-18-4-2-3-5-19(18)15-27)36-8-6-35(7-9-36)17-23-11-21(29)13-25(31)33-23/h2-5,10-13H,6-9,14-17H2,1H3.
What are the key properties of N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide?
N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-difluoro-2-pyridinyl)methyl]-2-[4-[(4,6-difluoro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 142778623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).