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

C26H23F3N6O3 — CID 121455568

IUPACtrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H23F3N6O3/c1-25(24(37)38)8-6-16(13-25)22-34-19(20-21(30)32-10-11-35(20)22)14-2-4-15(5-3-14)23(36)33-18-12-17(7-9-31-18)26(27,28)29/h2-5,7,9-12,16H,6,8,13H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,25+/m1/s1
InChIKeyILAQJISJKYNNFL-CPJLOUKISA-N
MW524.50 g/mol
LogP5.00
Rot. Bonds5

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

trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 121455568) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID121455568
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H23F3N6O3/c1-25(24(37)38)8-6-16(13-25)22-34-19(20-21(30)32-10-11-35(20)22)14-2-4-15(5-3-14)23(36)33-18-12-17(7-9-31-18)26(27,28)29/h2-5,7,9-12,16H,6,8,13H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,25+/m1/s1
InChIKeyILAQJISJKYNNFL-CPJLOUKISA-N
XLogP5.00
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid (CID 121455568) is trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid is C[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is ILAQJISJKYNNFL-CPJLOUKISA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-25(24(37)38)8-6-16(13-25)22-34-19(20-21(30)32-10-11-35(20)22)14-2-4-15(5-3-14)23(36)33-18-12-17(7-9-31-18)26(27,28)29/h2-5,7,9-12,16H,6,8,13H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).