5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid

C31H29F3N6O4 — CID 121454976

IUPAC5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C2CC23)n2ccnc(N)c12
InChIInChI=1S/C31H29F3N6O4/c1-2-44-21-13-16(26(41)38-22-14-17(5-10-36-22)31(32,33)34)3-4-18(21)23-24-25(35)37-11-12-40(24)27(39-23)29-6-8-30(9-7-29,28(42)43)20-15-19(20)29/h3-5,10-14,19-20H,2,6-9,15H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyFHOHRYGLIJAJDD-UHFFFAOYSA-N
MW606.61 g/mol
LogP5.58
Rot. Bonds7

About 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid

5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid (PubChem CID 121454976) has the molecular formula C31H29F3N6O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid.

Molecular Properties

Compound Name5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
PubChem CID121454976
Molecular FormulaC31H29F3N6O4
Molecular Weight606.61 g/mol
Exact Mass606.22
IUPAC Name5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C2CC23)n2ccnc(N)c12
InChIInChI=1S/C31H29F3N6O4/c1-2-44-21-13-16(26(41)38-22-14-17(5-10-36-22)31(32,33)34)3-4-18(21)23-24-25(35)37-11-12-40(24)27(39-23)29-6-8-30(9-7-29,28(42)43)20-15-19(20)29/h3-5,10-14,19-20H,2,6-9,15H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)
InChIKeyFHOHRYGLIJAJDD-UHFFFAOYSA-N
XLogP5.58
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The IUPAC name of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid (CID 121454976) is 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid.
What is the SMILES notation for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The canonical SMILES for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)C2CC23)n2ccnc(N)c12.
What is the InChIKey of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The InChIKey is FHOHRYGLIJAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4/c1-2-44-21-13-16(26(41)38-22-14-17(5-10-36-22)31(32,33)34)3-4-18(21)23-24-25(35)37-11-12-40(24)27(39-23)29-6-8-30(9-7-29,28(42)43)20-15-19(20)29/h3-5,10-14,19-20H,2,6-9,15H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41).
What are the key properties of 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid has a molecular weight of 606.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid is sourced from PubChem (CID 121454976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).