4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C25H25N7O2 — CID 11201880

IUPAC4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-n2nc(N3CC4CC3CN4)c3ccc([N+](=O)[O-])cc32)ccn1)c1ccccc1
InChIInChI=1S/C25H25N7O2/c1-16(17-5-3-2-4-6-17)28-24-13-19(9-10-26-24)31-23-12-20(32(33)34)7-8-22(23)25(29-31)30-15-18-11-21(30)14-27-18/h2-10,12-13,16,18,21,27H,11,14-15H2,1H3,(H,26,28)/t16-,18?,21?/m0/s1
InChIKeyHQFNXPPRTFFABH-AFJQURTJSA-N
MW455.52 g/mol
LogP4.05
Rot. Bonds6

About 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 11201880) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID11201880
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-n2nc(N3CC4CC3CN4)c3ccc([N+](=O)[O-])cc32)ccn1)c1ccccc1
InChIInChI=1S/C25H25N7O2/c1-16(17-5-3-2-4-6-17)28-24-13-19(9-10-26-24)31-23-12-20(32(33)34)7-8-22(23)25(29-31)30-15-18-11-21(30)14-27-18/h2-10,12-13,16,18,21,27H,11,14-15H2,1H3,(H,26,28)/t16-,18?,21?/m0/s1
InChIKeyHQFNXPPRTFFABH-AFJQURTJSA-N
XLogP4.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 11201880) is 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-n2nc(N3CC4CC3CN4)c3ccc([N+](=O)[O-])cc32)ccn1)c1ccccc1.
What is the InChIKey of 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is HQFNXPPRTFFABH-AFJQURTJSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-16(17-5-3-2-4-6-17)28-24-13-19(9-10-26-24)31-23-12-20(32(33)34)7-8-22(23)25(29-31)30-15-18-11-21(30)14-27-18/h2-10,12-13,16,18,21,27H,11,14-15H2,1H3,(H,26,28)/t16-,18?,21?/m0/s1.
What are the key properties of 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 455.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-nitroindazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 11201880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).