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

C31H33F3N6O4 — CID 121455757

IUPACtrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CCC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N6O4/c1-4-44-22-14-18(28(41)38-23-15-20(9-11-36-23)31(32,33)34)7-8-21(22)24-25-26(35)37-12-13-40(25)27(39-24)19-6-5-10-30(16-19,17(2)3)29(42)43/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t19-,30+/m1/s1
InChIKeyVMEJXGAKDQZKIX-QTEAWJPNSA-N
MW610.64 g/mol
LogP6.43
Rot. Bonds8

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

trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121455757) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121455757
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CCC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N6O4/c1-4-44-22-14-18(28(41)38-23-15-20(9-11-36-23)31(32,33)34)7-8-21(22)24-25-26(35)37-12-13-40(25)27(39-24)19-6-5-10-30(16-19,17(2)3)29(42)43/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t19-,30+/m1/s1
InChIKeyVMEJXGAKDQZKIX-QTEAWJPNSA-N
XLogP6.43
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid (CID 121455757) is trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CCC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is VMEJXGAKDQZKIX-QTEAWJPNSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-4-44-22-14-18(28(41)38-23-15-20(9-11-36-23)31(32,33)34)7-8-21(22)24-25-26(35)37-12-13-40(25)27(39-24)19-6-5-10-30(16-19,17(2)3)29(42)43/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t19-,30+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 6.43, 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-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).