4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C22H22F3N5O2 — CID 70953962

IUPAC4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(C3Cc4cccc(C(F)(F)F)c4N3)c12
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32/h1-3,8-9,11-12,15,28H,4-7,10H2,(H2,26,27)(H,31,32)
InChIKeyNLYGNUHEZVGWIL-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.40
Rot. Bonds3

About 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 70953962) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID70953962
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(C3Cc4cccc(C(F)(F)F)c4N3)c12
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32/h1-3,8-9,11-12,15,28H,4-7,10H2,(H2,26,27)(H,31,32)
InChIKeyNLYGNUHEZVGWIL-UHFFFAOYSA-N
XLogP4.40
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 70953962) is 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(C3Cc4cccc(C(F)(F)F)c4N3)c12.
What is the InChIKey of 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NLYGNUHEZVGWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)14-3-1-2-13-10-15(28-16(13)14)17-18-19(26)27-8-9-30(18)20(29-17)11-4-6-12(7-5-11)21(31)32/h1-3,8-9,11-12,15,28H,4-7,10H2,(H2,26,27)(H,31,32).
What are the key properties of 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70953962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).