4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H25F5N6O4 — CID 121455732

IUPAC4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2c(F)cnc(N)c12
InChIInChI=1S/C29H25F5N6O4/c1-44-17-11-14(24(41)38-19-12-15(2-9-36-19)29(32,33)34)10-16(30)20(17)21-22-23(35)37-13-18(31)40(22)25(39-21)27-3-6-28(7-4-27,8-5-27)26(42)43/h2,9-13H,3-8H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyUPYDRLQMMZERTK-UHFFFAOYSA-N
MW616.55 g/mol
LogP5.61
Rot. Bonds6

About 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 121455732) has the molecular formula C29H25F5N6O4 and a molecular weight of 616.55 g/mol. Its IUPAC name is 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID121455732
Molecular FormulaC29H25F5N6O4
Molecular Weight616.55 g/mol
Exact Mass616.19
IUPAC Name4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2c(F)cnc(N)c12
InChIInChI=1S/C29H25F5N6O4/c1-44-17-11-14(24(41)38-19-12-15(2-9-36-19)29(32,33)34)10-16(30)20(17)21-22-23(35)37-13-18(31)40(22)25(39-21)27-3-6-28(7-4-27,8-5-27)26(42)43/h2,9-13H,3-8H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyUPYDRLQMMZERTK-UHFFFAOYSA-N
XLogP5.61
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 121455732) is 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2c(F)cnc(N)c12.
What is the InChIKey of 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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 UPYDRLQMMZERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O4/c1-44-17-11-14(24(41)38-19-12-15(2-9-36-19)29(32,33)34)10-16(30)20(17)21-22-23(35)37-13-18(31)40(22)25(39-21)27-3-6-28(7-4-27,8-5-27)26(42)43/h2,9-13H,3-8H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41).
What are the key properties of 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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-5-fluoro-1-[2-fluoro-6-methoxy-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 616.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-fluoro-1-[2-fluoro-6-methoxy-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 121455732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).