benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate

C30H26F3N7O3 — CID 71222718

IUPACbenzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H26F3N7O3/c1-18(16-37-29(42)43-17-19-5-3-2-4-6-19)27-39-24(25-26(34)36-13-14-40(25)27)20-7-9-21(10-8-20)28(41)38-23-15-22(11-12-35-23)30(31,32)33/h2-15,18H,16-17H2,1H3,(H2,34,36)(H,37,42)(H,35,38,41)
InChIKeyVHQWXJDUVMROQP-UHFFFAOYSA-N
MW589.58 g/mol
LogP5.67
Rot. Bonds8

About benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate

benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate (PubChem CID 71222718) has the molecular formula C30H26F3N7O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate
PubChem CID71222718
Molecular FormulaC30H26F3N7O3
Molecular Weight589.58 g/mol
Exact Mass589.20
IUPAC Namebenzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H26F3N7O3/c1-18(16-37-29(42)43-17-19-5-3-2-4-6-19)27-39-24(25-26(34)36-13-14-40(25)27)20-7-9-21(10-8-20)28(41)38-23-15-22(11-12-35-23)30(31,32)33/h2-15,18H,16-17H2,1H3,(H2,34,36)(H,37,42)(H,35,38,41)
InChIKeyVHQWXJDUVMROQP-UHFFFAOYSA-N
XLogP5.67
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate?
The IUPAC name of benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate (CID 71222718) is benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate is CC(CNC(=O)OCc1ccccc1)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate?
The InChIKey is VHQWXJDUVMROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3/c1-18(16-37-29(42)43-17-19-5-3-2-4-6-19)27-39-24(25-26(34)36-13-14-40(25)27)20-7-9-21(10-8-20)28(41)38-23-15-22(11-12-35-23)30(31,32)33/h2-15,18H,16-17H2,1H3,(H2,34,36)(H,37,42)(H,35,38,41).
What are the key properties of benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate?
benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate has a molecular weight of 589.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]propyl]carbamate is sourced from PubChem (CID 71222718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).