3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine

C24H22F2N8 — CID 69031089

IUPAC3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)cc1
InChIInChI=1S/C24H22F2N8/c1-32-11-17-9-16(32)12-33(17)15-7-5-14(6-8-15)19-10-28-23(27)22(30-19)24-31-29-13-34(24)20-4-2-3-18(25)21(20)26/h2-8,10,13,16-17H,9,11-12H2,1H3,(H2,27,28)/t16-,17-/m0/s1
InChIKeyGZDRWQIURXSFCK-IRXDYDNUSA-N
MW460.49 g/mol
LogP3.14
Rot. Bonds4

About 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine

3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine (PubChem CID 69031089) has the molecular formula C24H22F2N8 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine
PubChem CID69031089
Molecular FormulaC24H22F2N8
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)cc1
InChIInChI=1S/C24H22F2N8/c1-32-11-17-9-16(32)12-33(17)15-7-5-14(6-8-15)19-10-28-23(27)22(30-19)24-31-29-13-34(24)20-4-2-3-18(25)21(20)26/h2-8,10,13,16-17H,9,11-12H2,1H3,(H2,27,28)/t16-,17-/m0/s1
InChIKeyGZDRWQIURXSFCK-IRXDYDNUSA-N
XLogP3.14
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine (CID 69031089) is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)cc1.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine?
The InChIKey is GZDRWQIURXSFCK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H22F2N8/c1-32-11-17-9-16(32)12-33(17)15-7-5-14(6-8-15)19-10-28-23(27)22(30-19)24-31-29-13-34(24)20-4-2-3-18(25)21(20)26/h2-8,10,13,16-17H,9,11-12H2,1H3,(H2,27,28)/t16-,17-/m0/s1.
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine?
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine has a molecular weight of 460.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 69031089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).