4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid

C29H27F4N5O2 — CID 145112486

IUPAC4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc(C34CC(F)(F)C(C(=O)O)(CC3(F)F)C4)n3ccnc(N)c23)cc1)c1cccc(CN)c1
InChIInChI=1S/C29H27F4N5O2/c1-16(20-4-2-3-17(11-20)12-34)18-5-7-19(8-6-18)21-22-23(35)36-9-10-38(22)24(37-21)26-13-27(25(39)40,15-28(26,30)31)29(32,33)14-26/h2-11,16H,12-15,34H2,1H3,(H2,35,36)(H,39,40)/t16-,26?,27?/m0/s1
InChIKeyOWUOKXDDDDLQPW-HYOVDPQQSA-N
MW553.56 g/mol
LogP5.37
Rot. Bonds6

About 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid

4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 145112486) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID145112486
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc(C34CC(F)(F)C(C(=O)O)(CC3(F)F)C4)n3ccnc(N)c23)cc1)c1cccc(CN)c1
InChIInChI=1S/C29H27F4N5O2/c1-16(20-4-2-3-17(11-20)12-34)18-5-7-19(8-6-18)21-22-23(35)36-9-10-38(22)24(37-21)26-13-27(25(39)40,15-28(26,30)31)29(32,33)14-26/h2-11,16H,12-15,34H2,1H3,(H2,35,36)(H,39,40)/t16-,26?,27?/m0/s1
InChIKeyOWUOKXDDDDLQPW-HYOVDPQQSA-N
XLogP5.37
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid (CID 145112486) is 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid is C[C@@H](c1ccc(-c2nc(C34CC(F)(F)C(C(=O)O)(CC3(F)F)C4)n3ccnc(N)c23)cc1)c1cccc(CN)c1.
What is the InChIKey of 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is OWUOKXDDDDLQPW-HYOVDPQQSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-16(20-4-2-3-17(11-20)12-34)18-5-7-19(8-6-18)21-22-23(35)36-9-10-38(22)24(37-21)26-13-27(25(39)40,15-28(26,30)31)29(32,33)14-26/h2-11,16H,12-15,34H2,1H3,(H2,35,36)(H,39,40)/t16-,26?,27?/m0/s1.
What are the key properties of 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid?
4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 553.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 145112486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).