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

C30H25F7N6O4 — CID 121455590

IUPAC4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2(F)F)C(F)(F)C3)n2ccnc(N)c12
InChIInChI=1S/C30H25F7N6O4/c1-2-47-18-11-15(23(44)41-19-12-16(5-8-39-19)30(35,36)37)3-4-17(18)20-21-22(38)40-9-10-43(21)24(42-20)26-6-7-27(25(45)46,14-28(26,31)32)29(33,34)13-26/h3-5,8-12H,2,6-7,13-14H2,1H3,(H2,38,40)(H,45,46)(H,39,41,44)
InChIKeyUMQCYTMJOHLBCY-UHFFFAOYSA-N
MW666.55 g/mol
LogP6.21
Rot. Bonds7

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

4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 121455590) has the molecular formula C30H25F7N6O4 and a molecular weight of 666.55 g/mol. Its IUPAC name is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID121455590
Molecular FormulaC30H25F7N6O4
Molecular Weight666.55 g/mol
Exact Mass666.18
IUPAC Name4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2(F)F)C(F)(F)C3)n2ccnc(N)c12
InChIInChI=1S/C30H25F7N6O4/c1-2-47-18-11-15(23(44)41-19-12-16(5-8-39-19)30(35,36)37)3-4-17(18)20-21-22(38)40-9-10-43(21)24(42-20)26-6-7-27(25(45)46,14-28(26,31)32)29(33,34)13-26/h3-5,8-12H,2,6-7,13-14H2,1H3,(H2,38,40)(H,45,46)(H,39,41,44)
InChIKeyUMQCYTMJOHLBCY-UHFFFAOYSA-N
XLogP6.21
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.55
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[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-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid (CID 121455590) is 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2(F)F)C(F)(F)C3)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is UMQCYTMJOHLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7N6O4/c1-2-47-18-11-15(23(44)41-19-12-16(5-8-39-19)30(35,36)37)3-4-17(18)20-21-22(38)40-9-10-43(21)24(42-20)26-6-7-27(25(45)46,14-28(26,31)32)29(33,34)13-26/h3-5,8-12H,2,6-7,13-14H2,1H3,(H2,38,40)(H,45,46)(H,39,41,44).
What are the key properties of 4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid?
4-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 666.55 g/mol, XLogP of 6.21, 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-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2,5,5-tetrafluorobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 121455590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).