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

C29H29F3N6O4 — CID 121455510

IUPAC3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(C)CCC(C)(C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C29H29F3N6O4/c1-4-42-19-13-16(24(39)36-20-14-17(7-10-34-20)29(30,31)32)5-6-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27(2)8-9-28(3,15-27)26(40)41/h5-7,10-14H,4,8-9,15H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyFXDREBBHMJWLPP-UHFFFAOYSA-N
MW582.58 g/mol
LogP5.58
Rot. Bonds7

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

3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (PubChem CID 121455510) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
PubChem CID121455510
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Name3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(C)CCC(C)(C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C29H29F3N6O4/c1-4-42-19-13-16(24(39)36-20-14-17(7-10-34-20)29(30,31)32)5-6-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27(2)8-9-28(3,15-27)26(40)41/h5-7,10-14H,4,8-9,15H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyFXDREBBHMJWLPP-UHFFFAOYSA-N
XLogP5.58
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (CID 121455510) is 3-[8-amino-1-[2-ethoxy-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 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(C)CCC(C)(C(=O)O)C2)n2ccnc(N)c12.
What is the InChIKey of 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is FXDREBBHMJWLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-4-42-19-13-16(24(39)36-20-14-17(7-10-34-20)29(30,31)32)5-6-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27(2)8-9-28(3,15-27)26(40)41/h5-7,10-14H,4,8-9,15H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39).
What are the key properties of 3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
3-[8-amino-1-[2-ethoxy-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 582.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-1-[2-ethoxy-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 121455510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).