5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine

C29H25F4N3O3 — CID 59945763

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine
SMILES[O-][n+]1ccc(CC(c2ccc(NC3Cc4ccccc4C3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C29H25F4N3O3/c30-28(31)38-25-7-5-21(16-26(25)39-29(32)33)24(13-18-9-11-36(37)12-10-18)22-6-8-27(34-17-22)35-23-14-19-3-1-2-4-20(19)15-23/h1-12,16-17,23-24,28-29H,13-15H2,(H,34,35)
InChIKeyQFZNCJHULLMSKI-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.87
Rot. Bonds10

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine (PubChem CID 59945763) has the molecular formula C29H25F4N3O3 and a molecular weight of 539.53 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine
PubChem CID59945763
Molecular FormulaC29H25F4N3O3
Molecular Weight539.53 g/mol
Exact Mass539.18
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine
SMILES[O-][n+]1ccc(CC(c2ccc(NC3Cc4ccccc4C3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C29H25F4N3O3/c30-28(31)38-25-7-5-21(16-26(25)39-29(32)33)24(13-18-9-11-36(37)12-10-18)22-6-8-27(34-17-22)35-23-14-19-3-1-2-4-20(19)15-23/h1-12,16-17,23-24,28-29H,13-15H2,(H,34,35)
InChIKeyQFZNCJHULLMSKI-UHFFFAOYSA-N
XLogP5.87
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine (CID 59945763) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine is [O-][n+]1ccc(CC(c2ccc(NC3Cc4ccccc4C3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine?
The InChIKey is QFZNCJHULLMSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N3O3/c30-28(31)38-25-7-5-21(16-26(25)39-29(32)33)24(13-18-9-11-36(37)12-10-18)22-6-8-27(34-17-22)35-23-14-19-3-1-2-4-20(19)15-23/h1-12,16-17,23-24,28-29H,13-15H2,(H,34,35).
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine has a molecular weight of 539.53 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine is sourced from PubChem (CID 59945763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).