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

C26H23F3N6O5 — CID 121455737

IUPAC(2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H](C(=O)O)O2)n2ccnc(N)c12
InChIInChI=1S/C26H23F3N6O5/c1-2-39-18-11-13(24(36)33-19-12-14(7-8-31-19)26(27,28)29)3-4-15(18)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-17(40-16)25(37)38/h3-4,7-12,16-17H,2,5-6H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17-/m0/s1
InChIKeyUFJVWVFSCBOZOL-IRXDYDNUSA-N
MW556.50 g/mol
LogP4.35
Rot. Bonds7

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

(2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid (PubChem CID 121455737) has the molecular formula C26H23F3N6O5 and a molecular weight of 556.50 g/mol. Its IUPAC name is (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid
PubChem CID121455737
Molecular FormulaC26H23F3N6O5
Molecular Weight556.50 g/mol
Exact Mass556.17
IUPAC Name(2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H](C(=O)O)O2)n2ccnc(N)c12
InChIInChI=1S/C26H23F3N6O5/c1-2-39-18-11-13(24(36)33-19-12-14(7-8-31-19)26(27,28)29)3-4-15(18)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-17(40-16)25(37)38/h3-4,7-12,16-17H,2,5-6H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17-/m0/s1
InChIKeyUFJVWVFSCBOZOL-IRXDYDNUSA-N
XLogP4.35
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid (CID 121455737) is (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H](C(=O)O)O2)n2ccnc(N)c12.
What is the InChIKey of (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid?
The InChIKey is UFJVWVFSCBOZOL-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H23F3N6O5/c1-2-39-18-11-13(24(36)33-19-12-14(7-8-31-19)26(27,28)29)3-4-15(18)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-17(40-16)25(37)38/h3-4,7-12,16-17H,2,5-6H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17-/m0/s1.
What are the key properties of (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid?
(2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid has a molecular weight of 556.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 121455737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).