N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine

C25H25FN6 — CID 68908623

IUPACN-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1cc(-n2nc(N3C[C@@H]4C[C@H]3CN4)c3ccc(F)cc32)ccn1
InChIInChI=1S/C25H25FN6/c1-30(15-17-5-3-2-4-6-17)24-13-20(9-10-27-24)32-23-11-18(26)7-8-22(23)25(29-32)31-16-19-12-21(31)14-28-19/h2-11,13,19,21,28H,12,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyJDNDLTTWRJAFJL-FPOVZHCZSA-N
MW428.52 g/mol
LogP3.75
Rot. Bonds5

About N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine

N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine (PubChem CID 68908623) has the molecular formula C25H25FN6 and a molecular weight of 428.52 g/mol. Its IUPAC name is N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine
PubChem CID68908623
Molecular FormulaC25H25FN6
Molecular Weight428.52 g/mol
Exact Mass428.21
IUPAC NameN-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine
SMILESCN(Cc1ccccc1)c1cc(-n2nc(N3C[C@@H]4C[C@H]3CN4)c3ccc(F)cc32)ccn1
InChIInChI=1S/C25H25FN6/c1-30(15-17-5-3-2-4-6-17)24-13-20(9-10-27-24)32-23-11-18(26)7-8-22(23)25(29-32)31-16-19-12-21(31)14-28-19/h2-11,13,19,21,28H,12,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyJDNDLTTWRJAFJL-FPOVZHCZSA-N
XLogP3.75
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine?
The IUPAC name of N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine (CID 68908623) is N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine?
The canonical SMILES for N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine is CN(Cc1ccccc1)c1cc(-n2nc(N3C[C@@H]4C[C@H]3CN4)c3ccc(F)cc32)ccn1.
What is the InChIKey of N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine?
The InChIKey is JDNDLTTWRJAFJL-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H25FN6/c1-30(15-17-5-3-2-4-6-17)24-13-20(9-10-27-24)32-23-11-18(26)7-8-22(23)25(29-32)31-16-19-12-21(31)14-28-19/h2-11,13,19,21,28H,12,14-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine?
N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine has a molecular weight of 428.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoroindazol-1-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 68908623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).