4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H28F4N6O4 — CID 121455803

IUPAC4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
InChIInChI=1S/C30H28F4N6O4/c1-2-44-20-15-17(25(41)38-21-13-16(3-10-36-21)30(32,33)34)19(31)14-18(20)22-23-24(35)37-11-12-40(23)26(39-22)28-4-7-29(8-5-28,9-6-28)27(42)43/h3,10-15H,2,4-9H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyXNOMTZVGLYPZGW-UHFFFAOYSA-N
MW612.58 g/mol
LogP5.86
Rot. Bonds7

About 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 121455803) has the molecular formula C30H28F4N6O4 and a molecular weight of 612.58 g/mol. Its IUPAC name is 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID121455803
Molecular FormulaC30H28F4N6O4
Molecular Weight612.58 g/mol
Exact Mass612.21
IUPAC Name4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
InChIInChI=1S/C30H28F4N6O4/c1-2-44-20-15-17(25(41)38-21-13-16(3-10-36-21)30(32,33)34)19(31)14-18(20)22-23-24(35)37-11-12-40(23)26(39-22)28-4-7-29(8-5-28,9-6-28)27(42)43/h3,10-15H,2,4-9H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyXNOMTZVGLYPZGW-UHFFFAOYSA-N
XLogP5.86
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 121455803) is 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XNOMTZVGLYPZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O4/c1-2-44-20-15-17(25(41)38-21-13-16(3-10-36-21)30(32,33)34)19(31)14-18(20)22-23-24(35)37-11-12-40(23)26(39-22)28-4-7-29(8-5-28,9-6-28)27(42)43/h3,10-15H,2,4-9H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41).
What are the key properties of 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 612.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 121455803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).