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

C30H30ClF3N6O4 — CID 121455754

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

trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121455754) has the molecular formula C30H30ClF3N6O4 and a molecular weight of 631.06 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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: trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
• PubChem CID: 121455754
• Molecular Formula: C30H30ClF3N6O4
• Molecular Weight: 631.06 g/mol
• Exact Mass: 630.20
• IUPAC Name: trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
• SMILES: CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@](C(=O)O)(C(C)C)C2)n2c(Cl)cnc(N)c12
• InChI: InChI=1S/C30H30ClF3N6O4/c1-4-44-20-11-16(27(41)38-22-12-18(8-10-36-22)30(32,33)34)5-6-19(20)23-24-25(35)37-14-21(31)40(24)26(39-23)17-7-9-29(13-17,15(2)3)28(42)43/h5-6,8,10-12,14-15,17H,4,7,9,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29+/m1/s1
• InChIKey: UCTRZAGWQCATCV-JWRCQZCYSA-N
• XLogP: 6.69
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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 trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121455754) is trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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 trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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 trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@](C(=O)O)(C(C)C)C2)n2c(Cl)cnc(N)c12.

What is the InChIKey of trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?

The InChIKey is UCTRZAGWQCATCV-JWRCQZCYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O4/c1-4-44-20-11-16(27(41)38-22-12-18(8-10-36-22)30(32,33)34)5-6-19(20)23-24-25(35)37-14-21(31)40(24)26(39-23)17-7-9-29(13-17,15(2)3)28(42)43/h5-6,8,10-12,14-15,17H,4,7,9,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29+/m1/s1.

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

trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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 631.06 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[8-amino-5-chloro-1-[2-ethoxy-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 121455754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).