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

C27H24ClF3N6O3 — CID 121455649

IUPACtrans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1
InChIInChI=1S/C27H24ClF3N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/m1/s1
InChIKeyPKCFLJAUMJRYMD-CLJLJLNGSA-N
MW572.98 g/mol
LogP5.83
Rot. Bonds5

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

trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (PubChem CID 121455649) has the molecular formula C27H24ClF3N6O3 and a molecular weight of 572.98 g/mol. Its IUPAC name is trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
PubChem CID121455649
Molecular FormulaC27H24ClF3N6O3
Molecular Weight572.98 g/mol
Exact Mass572.16
IUPAC Nametrans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1
InChIInChI=1S/C27H24ClF3N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/m1/s1
InChIKeyPKCFLJAUMJRYMD-CLJLJLNGSA-N
XLogP5.83
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (CID 121455649) is trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is C[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c3c(N)nccn23)C1.
What is the InChIKey of trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is PKCFLJAUMJRYMD-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 572.98 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[8-amino-1-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).