N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine

C16H13F5N6O2 — CID 100758490

IUPACN-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)C(F)(F)F)cc1NCCCc1nc2ncccc2[nH]1
InChIInChI=1S/C16H13F5N6O2/c17-15(18,16(19,20)21)12-7-10(11(8-24-12)27(28)29)22-5-2-4-13-25-9-3-1-6-23-14(9)26-13/h1,3,6-8H,2,4-5H2,(H,22,24)(H,23,25,26)
InChIKeyAAFHTEPEDDDAKU-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.96
Rot. Bonds7

About N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine

N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine (PubChem CID 100758490) has the molecular formula C16H13F5N6O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine
PubChem CID100758490
Molecular FormulaC16H13F5N6O2
Molecular Weight416.31 g/mol
Exact Mass416.10
IUPAC NameN-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)C(F)(F)F)cc1NCCCc1nc2ncccc2[nH]1
InChIInChI=1S/C16H13F5N6O2/c17-15(18,16(19,20)21)12-7-10(11(8-24-12)27(28)29)22-5-2-4-13-25-9-3-1-6-23-14(9)26-13/h1,3,6-8H,2,4-5H2,(H,22,24)(H,23,25,26)
InChIKeyAAFHTEPEDDDAKU-UHFFFAOYSA-N
XLogP3.96
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine?
The IUPAC name of N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine (CID 100758490) is N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine.
What is the SMILES notation for N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine?
The canonical SMILES for N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)C(F)(F)F)cc1NCCCc1nc2ncccc2[nH]1.
What is the InChIKey of N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine?
The InChIKey is AAFHTEPEDDDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N6O2/c17-15(18,16(19,20)21)12-7-10(11(8-24-12)27(28)29)22-5-2-4-13-25-9-3-1-6-23-14(9)26-13/h1,3,6-8H,2,4-5H2,(H,22,24)(H,23,25,26).
What are the key properties of N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine?
N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine has a molecular weight of 416.31 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine is sourced from PubChem (CID 100758490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).