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

C28H27F3N6O3 — CID 121455876

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

cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121455876) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
• PubChem CID: 121455876
• Molecular Formula: C28H27F3N6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
• SMILES: CC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C28H27F3N6O3/c1-15(2)27(26(39)40)9-7-18(14-27)24-36-21(22-23(32)34-11-12-37(22)24)16-3-5-17(6-4-16)25(38)35-20-13-19(8-10-33-20)28(29,30)31/h3-6,8,10-13,15,18H,7,9,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27-/m0/s1
• InChIKey: BBBNOGAOTKAXSX-MYUZEXMDSA-N
• XLogP: 5.64
• TPSA: 135.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121455876) is cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is CC(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 cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?

The InChIKey is BBBNOGAOTKAXSX-MYUZEXMDSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-15(2)27(26(39)40)9-7-18(14-27)24-36-21(22-23(32)34-11-12-37(22)24)16-3-5-17(6-4-16)25(38)35-20-13-19(8-10-33-20)28(29,30)31/h3-6,8,10-13,15,18H,7,9,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27-/m0/s1.

What are the key properties of cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?

cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 552.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).