4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

C27H23F3N6O3 — CID 121455892

IUPAC4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESNc1nccn2c(C34CCC(C(=O)O)(CC3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)
InChIKeyXGDDFUNLVRFGEK-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.93
Rot. Bonds5

About 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 121455892) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID121455892
Molecular FormulaC27H23F3N6O3
Molecular Weight536.51 g/mol
Exact Mass536.18
IUPAC Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESNc1nccn2c(C34CCC(C(=O)O)(CC3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)
InChIKeyXGDDFUNLVRFGEK-UHFFFAOYSA-N
XLogP4.93
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 121455892) is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is Nc1nccn2c(C34CCC(C(=O)O)(CC3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is XGDDFUNLVRFGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37).
What are the key properties of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 536.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 121455892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).