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

C21H26Cl2F2N4O — CID 142775560

IUPACN-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESCC1c2ccccc2CC1(C(=O)NCc1cc(F)nc(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C21H24F2N4O.2ClH/c1-14-17-5-3-2-4-16(17)12-21(14,27-8-6-24-7-9-27)20(28)25-13-15-10-18(22)26-19(23)11-15;;/h2-5,10-11,14,24H,6-9,12-13H2,1H3,(H,25,28);2*1H
InChIKeyZJFZTTPCMPTTOC-UHFFFAOYSA-N
MW459.37 g/mol
LogP2.82
Rot. Bonds4

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

N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (PubChem CID 142775560) has the molecular formula C21H26Cl2F2N4O and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
PubChem CID142775560
Molecular FormulaC21H26Cl2F2N4O
Molecular Weight459.37 g/mol
Exact Mass458.15
IUPAC NameN-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESCC1c2ccccc2CC1(C(=O)NCc1cc(F)nc(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C21H24F2N4O.2ClH/c1-14-17-5-3-2-4-16(17)12-21(14,27-8-6-24-7-9-27)20(28)25-13-15-10-18(22)26-19(23)11-15;;/h2-5,10-11,14,24H,6-9,12-13H2,1H3,(H,25,28);2*1H
InChIKeyZJFZTTPCMPTTOC-UHFFFAOYSA-N
XLogP2.82
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (CID 142775560) is N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is CC1c2ccccc2CC1(C(=O)NCc1cc(F)nc(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The InChIKey is ZJFZTTPCMPTTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O.2ClH/c1-14-17-5-3-2-4-16(17)12-21(14,27-8-6-24-7-9-27)20(28)25-13-15-10-18(22)26-19(23)11-15;;/h2-5,10-11,14,24H,6-9,12-13H2,1H3,(H,25,28);2*1H.
What are the key properties of N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride has a molecular weight of 459.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-pyridinyl)methyl]-1-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 142775560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).